Brief Sketch of Educational Background

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1 V. Subramanian, Ph. D. Senior Principal Scientist Chemical Laboratory Central Leather Research Institute Adyar, Chennai (Madras) India. Phone: ; Fax: Mobile: Brief Sketch of Educational Background Graduated from University of Madras, Chennai, Bachelor and Master of Science in Physics from the in 1982 and 1984, respectively with first class and Doctor of Philosophy in Physics from the University of Madras in January 1993 under the guidance of Dr. T. Ramasami. Carried out post doctoral research in the Chemistry Department, Arizona State University USA during Field of Specialization Theoretical and Computational Quantum Chemistry Electronic structure calculations using conventional Ab initio and Density Functional Theoretical (DFT) based methods. Molecular structure of weak complexes and hydrogen bonded clusters and their characterization using the theory of Atoms in Molecule (AIM). Molecular self-assembly, molecular electrostatic potential, molecular solvation and development of chemical reactivity descriptors. Applications of molecular mechanics and molecular dynamics methods to polymers and biopolymers. Design and engineering of proteins and metalloproteins. Quantitative Structure Activity Relationship (QSAR) and biological activity / toxicity prediction. Design of novel functional materials. Nanomaterials and their functionalization Renewable energy materials Honors and Awards CSIR JRF/SRF in CRSI Young Scientist Award for the Contributions to Chemistry at the Fifth National Symposium in Chemistry held in Chennai during February 7 9, Excellence in publication, CLRI Foundation Day, CLRI, 2005, 2006, 2007, 2008, 2009 &

2 CRSI Bronze medal awarded in 10 th CRSI national symposium in chemistry 2008 for contributions in chemistry. Membership in Professional Bodies Life Member, Chemical Research Society of India, 2001 Council Member, Chemical Research Society of India, Teaching/Professional Experience Supervising M.Sc, M.Phil. and Ph.D. students of University of Madras and Anna University. Handling M.Tech. (Leather technology) and B.Tech. (Bio Technology) classes for students of Anna University. Delivered invited lectures and chaired technical sessions in many National/International conferences. Resource person in many National/International Symposium/conferences. Involved in the HRD activities of CLRI and helped coordinators to conduct joint CSIR UGC national eligibility test for lectureship and junior research fellowship. Frequent reviewer for various National/International journals of high repute. Associate Editor of the Journal of Translational Toxicology. Major Projects Awarded Molecular modeling of interaction of metal complexes with DNA DST Young scientist s scheme DST No. HR/OY/C 13/96 (1996) Study of base pair stacking interaction: An electrostatic perspective Co investigator CSIR sponsored research project between CLRI and Department of Chemistry University of Pune Ref. No. 80(0022)/96 EMR II ( ) Interaction of arylamines with DNA: Modeling studies Research grant from The Third World Academy of Sciences Agreement (RGA) No RG/CHE/AS (2001) Development of quantum chemical descriptors for probing toxicity of various chemicals: A density functional approach Co investigator CSIR sponsored research project between CLRI and Department of Chemistry Indian Institute of Technology, Kharagpur. Research grant from CSIR Sponsored Project ( ) Structure and stability of water cluster, protonated water cluster, water cluster in constrained environment and gas hydrates and molecular solvation CSIR sponsored research project between CLRI and Department of Chemistry Indian Institute of Technology, Kanpur. Research grant from CSIR Sponsored Project ( ) Stability, degradation and diseases of collagen: A molecular basis investigation Research grant from DST - Sponsored Project ( ) Studies on hydration and ligand interaction of Biomolecules: A molecular tailoring approach 2

3 CSIR sponsored research project between CLRI and Department of Chemistry University of Pune Research Grant from CSIR Sponsored Project ( ) High resolution infrared spectroscopy and quantum chemical studies on the interaction of oligo polypeptides with metal ions in the presence of competing water environment Research Grant from DST DAAD Based Personnel Exchange Programme (PPP) ( ) Interaction of metal ions and metal complexes with biomolecules: A theoretical investigation Research Grant from DST The New Initiative in Bioinorganic Chemistry (From 2007 onwards) Assessment of biological activity and toxicity: An in silico investigation based on the combined quantum mechanics and molecular dynamics study CSIR sponsored research project between CLRI and Department of Chemistry Indian Institute of Technology, Kharagpur. Research Grant from CSIR- Sponsored Project (From 2008 onwards) Structure and properties of biomolecules adsorbed onto single walled carbon Nanotubes: A molecular dynamics investigation Research Grant from BRNS Sponsored Project (From 2008 onwards) New materials for hydrogen powered mobile applications (HYPOMAP) Research grant from DST - Sponsored Project (India-EU S&T Agreement Framework) (from 2009 onwards) Structural studies on collagen like peptides and design of angiogenesis inhibitor: from molecular modeling perspective Research Grant from DBT Sponsored Project (From 2009 onwards) Classical molecular dynamics simulation and quantum chemistry calculations of interaction of Nanostructures with Biomacromolecules Research Grant from BRNS Sponsored Project (From ) Most Accessed/Cited Articles 1. S. Radhakrishnan, V. Subramanian and N. Somanathan. Structure optical, thermal properties studies on thiophene containing benzothiazole groups.organic Electronics. 5 (2004) (Top 25 Article, 2004) 2. R. Parthasarathi, V. Subramanian, N. Sathyamurthy. Hydrogen bonding in phenol, water, and phenol-water clusters. J. Phys. Chem. (A) 109 (2005) (Most- Accessed Articles: January-December, 2005) 3. D. R. Roy, R. Parthasarathi, V. Subramanian, P. K. Chattaraj. Electrophilicity as a possible descriptor for toxicity prediction. Bioorg. & Med. Chem. 13 (2005) (Top 25 Article, 2005) 4. R. Parthasarathi, V. Subramanian, N. Sathyamurthy. Hydrogen bonding without borders: An atoms-in-molecules perspective. J. Phys. Chem. (A) 110 (2006) (Most-Accessed Articles: January-December, 2006, Most Cited Articles: 2006) 5. J. Padmanabhan, R. Parthasarathi, V. Subramanian, P. K. Chattaraj. Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols. Chem. Res. Toxicol. 19 (2006) (Most-Cited Articles: 2006) 3

4 6. R. Parthasarathi, J. Padmanabhan, M. Elango, K. Chitra, V. Subramanian, P. K. Chattaraj. Pk a Prediction using group philicity. J. Phys. Chem. (A) 110 (2006) (Most-Accessed Articles: April-June, 2006) 7. R. Parthasarathi, V. Subramanian, N. Sathyamurthy, J. Leszczynski, Solvation of H 3 O + by Phenol: Hydrogen Bonding vs π Complexation. J. Phys. Chem. (A) 111 (2007) 2-5 (Most-Accessed Articles: Jan-December, 2007) 8. K. Gupta, D. R. Roy, V. Subramanian, P. K. Chattaraj. Are strong Brønsted acids necessarily strong Lewis acids? J. Mol. Struct. (THEOCHEM) 812 (2007) (Top 25 Article, 2007) 9. R. Parthasarathi, V. Subramanian and N. Sathyamurthy. Hydrogen Bonding in Protonated Water Clusters: An Atoms-in-Molecules Perspective. J. Phys. Chem. (A) 111 (2007) (Most-Accessed Articles: October-December, 2007 & Cover Article) 10. A.B. Mandal, M. Prakash, R. Mahesh Kumar, R. Parthasarathi, and V. Subramanian. Ab Initio and DFT Studies on Methanol Water Clusters. J. Phys. Chem. (A) 114 (2010) (Most-Accessed Articles: January-March, 2010) 11. K. Balamurugan, R. Gopalakrishnan, S. Sundar Raman, and V. Subramanian. Exploring the Changes in the Structure of α-helical Peptides Adsorbed onto a Single Walled Carbon Nanotube Using Classical Molecular Dynamics Simulation. J. Phys. Chem. (B), 114, (2010) (Cover Article) 12. K. Balamurugan, E. R. Azhagiya Singam and V. Subramanian. Effect of Curvature on the α-helix Breaking Tendency of Carbon Nanomaterials J. Phys. Chem. (C), 115, (2011) DOI: /jp110898r (Accepted as Cover Article) 13. R. Mahesh Kumar, M. Elango, R. Parthasarathi, and V. Subramanian, Density Functional Theory Studies on Ice Nanotubes, J. Phys. Chem. A (Bader s Special Issue) 115 (2011) (Most-Read Articles: Aug 2011) 4

5 Citation Report 23% # of Publication 27% 1.1% 24% Noncovalent Interaction Polymers and Biopolymers Functional Materials Renewable energy 13% 1.6% 7.4% 3.2% Conceptual DFT Metalloproteins Nanomaterials Organic Reaction Mechanism Total Articles in Publication List: 184 Articles With Citation Data: 183 Sum of the Times Cited: 2500 Average Citations per Article: h-index: 27 Last Updated: 02/25/2013 5

6 References Dr. T. Ramasami Secretary Dept. of Science & Technoloy (GOI), Technology Bhavan, New Mehrauli Road, New Delhi , India Prof. P. K. Chattaraj Head, Department of Chemistry, Indian Institute of Technology Kharagpur , India Prof. N. Sathyamurthy Director Indian Institute of Science Education and Research, Mohali, Sector 26, Chandigarh , India Prof. S. R. Gadre Department of Chemistry, Indian Institute of Technology Kanpur , India Research Publications 197 K. Balamurugan and V. Subramanian, Adsorption of Chlorobenzene onto (5, 5) Armchair Single Walled Carbon Nanotube and Graphene Sheet: Toxicity vs Adsorption Strength. J. Phys. Chem. C. Accepted. 196 S. Pan, S. Jalife, R. M. Kumar, V. Subramanian, G. Merino and P. K. Chattaraj, Structure and Stability of (NG) n CN 3 Be 3+ Clusters and Comparison with (NG) BeY 0/+. Chem. Phys. Chem. Accepted R. Sree Latha, R. Vijayaraj, J. Padmanabhan, E. R. Azhagiya Singam, K Chitra and V. Subramanian, 3D QSAR Studies on the Biological Activity of Juvenile Hormone Mimetic Compounds for Culex Pipiens Larvae. Med. Chem. Res., Accepted C. Ramakrishnan, V. Subramanian, K. Balamurugan and D. Velmurugan, Molecular Dynamics Simulations of Retinoblastoma Protein. J. Biomol. Struct. Dyn. Accepted E. Varathan, D. Vijay, P. Shyam Vinod Kumar and V. Subramanian, Computational Design of High Triplet Energy Host Materials for Phosphorescent Blue Emitters. J. Mater. Chem. C, 2013, 1, R. Mahesh Kumar, P. Baskar, K. Balamurugan, S. Das and V. Subramanian, Interaction of Ethylene Glycol-Water Clusters with Aromatic Surfaces. RSC Adv., 2013, 3,

7 191. P. Ravinder and V. Subramanian, Thermo Neutral SN2 Reaction within Pristine and Stone-Wales Defective BNNTs and CNTs. J. Phys. Chem. C, 2013, 117, D. Vijay, E. Varathan and V. Subramanian, Theoretical Design of Core Modified (oxa and thia) Porphyrin Based Organic Dyes with Bridging Thiophene Linkers. J. Mater. Chem. A, 2013, 1, K. Balamurugan and V. Subramanian, Length Dependent Stability of α-helical Peptide upon Adsorption to Single Walled Carbon Nanotube. Biopolymers, 2013, 99, R. Vijayaraj, V. D. Sofie, B. Patrick and V. Subramanian, Theoretical Studies on the Transport Mechanism of 5-Fluorouracil through Cyclic Peptide Based Nanotubes. Phys. Chem. Chem. Phys., 2013, 15, J. Vijayasundar and V. Subramanian, Mechanistic Studies on the ph-controllable Hydrogenation of NAD + by H 2 and Generation of H 2 from NADH by a Water- Soluble Biomimetic Iridium Complex. Organometallics, 2012, 31, R. Mahesh Kumar, J. Vijayasundar and V. Subramanian, Improving the Hydrogen Storage Capacity of Metal Organic Framework by Chemical Functionalization. Int. J. Hydrogen Energ., 2012, 37, R. Vijayaraj, V. D. Sofie, P. Bultinck and V. Subramanian, Structure and Stability of Cyclic Peptide Based Nanotubes: A Molecular Dynamics Study of the Influence of Amino Acid Composition. Phys. Chem. Chem. Phys., 2012, 14, P. Ravinder and V. Subramanian, Stone Wales Transformation in Double-Walled Carbon Nanotubes and the Role of Inner Tube. J. Phys. Chem. C, 2012, 116, P. Ravinder and V. Subramanian, Fullerene Based Endohedral Metallocenes. Comp. Theor. Chem., 2012, 998, P. Ravinder and V. Subramanian, Role of Encapsulation of Na + and F Ions on the Diels Alder Reactivity of C 32. J. Phys. Chem. A, 2012, 116, P. Ravinder, R. Mahesh Kumar and V. Subramanian, Studies on the Encapsulation of F in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car Parrinello Molecular Dynamics Simulations. J. Phys. Chem. A, 2012, 116, V. M. Manikandamathavan, V. Rajapandian, A. J. Freddy, T. Weyhermüller, V. Subramanian and B. U. Nair, Effect of Coordinated Ligands on Antiproliferative Activity and DNA Cleavage Property of Three Mononuclear Cu (II)-Terpyridine Complexes. Eur. J. Med. Chem., 2012, 57,

8 179. R. Mahesh Kumar, P. Baskar, K. Balamurugan, S. Das and V. Subramanian, On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration. J. Phys. Chem. A, 2012, 116, P. M. Mareeswaran, M. Prakash, V. Subramanian and S. Rajagopal, Recognition of Aromatic Amino Acids and Proteins with P Sulfonatocalix [4] Arene A Luminescence and Theoretical Approach. J. Phys. Org. Chem., 2012, 25, R. Indumathy, T. Weyhermüller, V. Rajapandian, V. Subramanian and B. U. Nair, An Unusual Oxidation of the Imidazolyl Ring in a Cobalt Terpyridyl Complex: Crystal Structure and Photonuclease Activity of the Transformed Cobalt Terpyridyl Complex. Polyhedron, 2012, 43, R. Vijayaraj, V. D. Sofie, P. Bultinck and V Subramanian, Molecular Dynamics and Umbrella Sampling Study of Stabilizing Factors in Cyclic Peptide based Nanotubes. J. Phys. Chem. B, 2012, 116, P. Ravinder and V. Subramanian. Density Functional Theory Studies on the Diels- Alder Reaction of [3]Dendralene with C 60 : An Attractive Approach for Functionalization of Fullerene. Theor. Chem. Acc., 2012, 131, E. R. Azhagiya Singam, K. Balamurugan, R. Gopalakrishnan, S. Sundar Raman, V. Subramanian and T. Ramasami, Molecular Dynamic Simulation Studies on the Effect of one Residue Chain Staggering on the Structure and Stability of Heterotrimeric Collagen like Peptides with Interruption. Biopolymers, 2012, 97, K. Gopalsamy, M. Prakash, R. Mahesh Kumar and V. Subramanian, Density Functional Studies on the Hydrogen Storage Capacity of Boranes and Alanes Based Cages. Int. J. Hydrogen Energ., 2012, 37, R. Vijayaraj, M. L. V. Devi, V. Subramanian and P. K. Chattaraj, 3D-QSAR Studies on the Inhibitory Activity of Trimethoprim Analogues Against Escherichia coli Dihydrofolate Reductase. Chem. Bio. & Drug. Des., 2012, 79, R. Mahesh Kumar, M. Elango, R. Parthasarathi, D. Vijay and V. Subramanian, The Role of C-H...π Interaction in the Stabilization of Benzene and Adamantane Clusters. J. Chem. Sci., 2012, 124, K. Balamurugan, P. Bhaskar, R. Mahesh Kumar, S. Das and V. Subramanian, Interaction of CNT with Ethyleneglycol-Water Binary Mixture A Molecular Dynamics and DFT Investigation. J. Phys. Chem. C, 2012, 116, D. Vijay, H. Sakurai, V. Subramanian and G. N. Sastry, Where to Bind in Buckybowls? The Dilemma of a Metal Ion. Phys. Chem. Chem. Phys., 2012, 14,

9 168. M. Prakash, K. Gopalsamy and V. Subramanian, Studies on the Structure, Stability, and Spectral Signatures of Hydride Ion - Water Clusters. J. Chem. Phys., 2011, 135, A. Hemamalini, S. Nagarajan, P. Ravinder, V. Subramanian and T. Mohan Das, An Easy Access to Novel Sugar-Based Spirooxindole-pyrrolidines or - Pyrrolizidines Through [3+2] Cycloaddition of Azomethine Ylides. Synthesis, 2011, M. Prakash and V. Subramanian, Structure, Stability and Spectral Signatures of Monoprotic Carborane Acid Water Clusters (CBWn, Where n= 1 6). Phys. Chem. Chem. Phys., 2011, 13, P. Ravinder and V. Subramanian, Studies on the Encapsulation of Various Anions in Different Fullerenes Using Density Functional Theory Calculations and Born- Oppenheimer Molecular Dynamics Simulation. J. Phys. Chem. A, 2011, 115, R. Mahesh Kumar, M. Elango, R. Parthasarathi and V. Subramanian, Density Functional Theory Studies on Ice Nanotubes. J. Phys. Chem. A, 2011, 115, R. Sree Latha, R. Vijayaraj, E. R. Azhagiya Singam and V. Subramanian, 3D- QSAR and Docking Studies on the HEPT Derivatives of HIV-1 Reverse Transcriptase. Chem. Bio. & Drug. Des., 2011, 78, R. Mahesh Kumar and V. Subramanian, Interaction of H 2 with Fragments of MOF-5 and its Implications for the Design and Development of New MOFs: A Computational Study. Int. J. Hydrogen Energ., 2011, 36, R. Rajaganesh, P. Ravinder, V. Subramanian and T. Mohan Das, FACE-Selective Fluorogenic Cycloaddition Reaction between Coumarin Azides and Sugar Terminal Alkynes: An Experimental and Computational Study. Carbohyd. Research, 2011, 346, R. Gopalakrishnan, K. Balamurugan, E. R. Azhagiya Singam, S. Sundar Raman and V. Subramanian, Adsorption of Collagen onto Single Walled Carbon Nanotubes: A Molecular Dynamics Investigation. Phys. Chem. Chem. Phys., 2011, 13, K. Balamurugan, E. R. Azhagiya Singam and V. Subramanian, Effect of Curvature on the α-helix Breaking Tendency of Carbon Nanomaterials. J. Phys. Chem. C, 2011, 115, (Published as Cover Article) 158. V. Rajapandian and V. Subramanian, Calculations on the Structure and Spectral Properties of Cytochrome C 551 using DFT and ONIOM Methods. J. Phys. Chem. A, 2011, 115,

10 157. V. Hakkim, V. Rajapandian and V. Subramanian, Density Functional Theory Investigations of the Catalytic Mechanism of β-carbonic Anhydrase. Indian J. Chem. A, 2011, 50A, S. Sundar Raman, R. Gopalakrishnan, R. C. Wade and V. Subramanian, Structural Basis for the Varying Propensities of Different Amino Acids to Adopt the Collagen Conformation, J. Phys. Chem. B, 2011, 115, M. Prakash, M. Elango and V. Subramanian, Adsorption of Hydrogen Molecules on the Alkali Metal Ion Decorated Boric Acid Clusters: A Density Functional Theory Investigation. Int. J. Hydrogen Energ., 2011, 36, R. Mahesh Kumar and V. Subramanian, Quantum Mechanical Studies on Interaction of Carbohydrate with Nanomaterials. J. Biomed. Nanotechnol. 2011, 7, R. Gopalakrishnan and V. Subramanian, Interaction of Collagen with Carbon Nanotube: A Molecular Dynamics Investigation. J. Biomed. Nanotechnol., 2011, 7, L. Baweja, D. Gurbani, R. Shanker, A. K. Pandey, V. Subramanian, and A. Dhawan, C 60 -Fullerene Binds with the ATP Binding Domain of Human DNA Topoiosmerase II Alpha. J. Biomed. Nanotechnol., 2011, 7, K. Balamurugan and V. Subramanian, Interaction of Polyalanine α-helix with Carbon Nanotube. J. Biomed. Nanotechnol., 2011, 7, V. Subramanian, Changes in the Conformation of α-helical Peptides Adsorbed onto the Carbon Nanotube. J. Biomed. Nanotechnol., 2011, 7, K. Karthik Kumar, R. Mahesh Kumar, V. Subramanian and T. M. Das, Expedient Synthesis of Coumarin-Coupled Triazoles via Click Chemistry Leading to the Formation of Coumarin-Triazole-Sugar Hybrids. Carbohyd. Research, 2010, 345, S. J. Ananthakrishnan, N. Somanathan, M. Prakash, V. Subramanian and A. B. Mandal, Studies on Föster Resonance Energy Transfer in Blends of Thienylene Vinylenes for White Light Emitting Diodes. Nanosci. Nanotechnol. Lett., 2010, 2, R. Vijayaraj, S. Sundar Raman, R. Mahesh Kumar, and V. Subramanian, Studies on the Structure and Stability of Cyclic Peptide Based Nanotubes Using Oligomeric Approach: A Computational Chemistry Investigation. J. Phys. Chem. B, 2010, 114, K. Balamurugan, R. Gopalakrishnan, S. Sundar Raman, and V. Subramanian, Exploring the Changes in the Structure of α-helical Peptides Adsorbed onto a 10

11 Single Walled Carbon Nanotube Using Classical Molecular Dynamics Simulation. J. Phys. Chem. B, 2010, 114, (Published as Cover Article) 145. C. Ramakrishnan, V. Subramanian and D. Velmurugan, Molecular Dynamics Study of Secretory Phospholipase A2 of Russell s Viper and Bovine Pancreatic Sources. J. Phys. Chem. B, 2010, 114, V. Hakkim and V. Subramanian, Role of Second Coordination Sphere Amino Acid Residues on the Proton Transfer Mechanism of Human Carbonic Anhydrase II (HCA II). J. Phys. Chem. A, 2010, 114, V. Rajapandian, V. Hakkim and V. Subramanian, Molecular Dynamics Studies on Native, Loop Contracted, and Metal Ion Substituted Azurins. J. Phys. Chem. B, 2010, 114, E. Selvakumar, N. Rameshkumar, R. Vijayaraj, V. Subramanian, S. G. Lee, Redesigning of Anti-c-Met Single Chain Fv Antibody for the Cytoplasmic Folding and Its Structural Analysis. Biotechnol. Bioeng., 2010, 106, P. Ravinder and V. Subramanian, Substitution Effects of Diborane on the Interaction with Borazine (Inorganic Benzene). J. Phys. Chem. A, 2010, 114, S. Giri, D. R. Roy, S. Duley, A. Chakraborty, R. Parthasarathi, M. Elango, R. Vijayaraj, V. Subramanian, R. Islas, G. Merino and P. K. Chattaraj, Bonding, Aromaticity, and Structure of Trigonal Dianion Metal Clusters. J. Comput. Chem., 2010, 31, R. Mahesh Kumar, M. Elango and V. Subramanian, Carbohydrate-Aromatic Interactions: The Role of Curvature on XH π Interactions. J. Phys. Chem. A, 2010, 114, A. Mandal, M. Prakash, R. M. Kumar, R. Parthasarathi, and V. Subramanian, Ab Initio and DFT Studies on Methanol Water Clusters. J. Phys. Chem. A, 2010, 114, S. Nagarajan, P. Ravinder, V. Subramanian and T. Mohan Das, Protecting Group/Halogen Effect of N-Glycosylamines on the Self Assembly of Organogelator. New J. Chem., 2010, 34, M. Prakash, K. Gopalsamy, and V. Subramanian, Benzene-Water (BZW n (n=1-10) Clusters. J. Phys. Chem. A, 2009, 113, M. Elango, V. Subramanian, and N. Sathyamurthy, Structure and Stability of Spiro-cyclic Water Clusters. J. Chem. Sci., 2009, 121,

12 134. M. Prakash, V. Subramanian and S. R. Gadre, Stepwise Hydration of Protonated Carbonic Acid: A Theoretical Study. J. Phys. Chem. A, 2009, 113, R. Vijayaraj, V. Subramanian and P. K. Chattaraj, Comparison of Global Reactivity Descriptors Calculated Using Various Density Functionals: A QSAR Perspective. J. Chem. Theory Comput., 2009, 5, V. Punitha, S. Sundar Raman, R. Parthasarathi, V. Subramanian, J. R. Rao, B. U. Nair and T. Ramasami, Molecular Dynamics Investigations on the Effect of D- Amino Acid Substitution in Triple Helix Structure and Stability of Collagen. J. Phys. Chem. B, 2009, 113, V. Rajapandian, V. Hakkim and V. Subramanian, ONIOM Calculation on Azurin: Effect of Metal Ion Substitutions. J. Phys. Chem. A, 2009, 113, K. Karthik Kumar, M. Elango, V. Subramanian, and T. Mohan Das, Novel Saccharide-Pyridine Based Gelators: Selective Gelation and Diversity in Superstructures. New J. Chem., 2009, 33, V. Rajapandian, S. Sundar Raman, V. Hakkim, R. Parthasarathi, and V. Subramanian. A Molecular Mechanics Study on Azurin Using Extensible and Systematic Force Field (ESFF): Analysis of Effect of Metal Substitution and Mutation. J. Mol. Struct. (THEOCHEM), 2009, 907, A. Kapur, K. Kumar, L. Singh, P. Singh, M. Elango, V. Subramanian,V. Gupta, P.Kanwal, and M. P. S. Ishar, Domino Routes to Substituted Benzoindolizines: Tandem Reorganization of 1,3-Dipolar Cycloadducts of Nitrones with Allenic esters/ketones and Alternative Cycloaddition Palladium Catalysed Cyclization Pathway. Tetrahedron, 2009, 65, R. Parthasarathi, M. Elango, V. Subramanian, and N. Sathyamurthy, Structure and Stability of Water Chains (H 2 O) n, n=5 20. J. Phys. Chem. A, 2009, 113, M. Elango, V. Subramanian, and N. Sathyamurthy, The Self Assembly of Metaboric Acid Molecules into Bowls, Balls and Sheets. J. Phys. Chem. A, 2008, 112, M. Elango, V. Subramanian, A. P. Rahalkar, S. R. Gadre, and N. Sathyamurthy, Structure, Energetics and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach. J. Phys. Chem. A, 2008, 112, S. Sundar Raman, R. Vijayaraj, R. Parthasarathi, and V. Subramanian, Helix Forming Tendency of Valine Substituted Poly Alanine: A Molecular Dynamics 12

13 Investigation. J. Phys. Chem. B, 2008, 112, L. Singh, M. P. S. Ishar, M. Elango, V. Subramanian, V. Gupta and P. Kanwal, Synthesis of Unsymmetrical Substituted 1,4 Dihydropyridines through Thermal and Microwave Assisted [4+2] Cycloadditions of 1 Azadienes and Allenic Esters. J. Org. Chem., 2008, 73, F. De Proft, P. K. Chattaraj, P. W. Ayers, M. Torrent Sucarrat, M. Elango, V. Subramanian, S. Giri and P. Geerlings, Initial Hardness Response and Hardness Profiles in the Study of Woodward Hoffmann Rules for Electrocyclizations. J. Chem. Theory Comput., 2008, 4, D. R. Roy, P. Bultinck, V. Subramanian and P. K. Chattaraj, Bonding, Reactivity and Aromaticity in the Light of the Multicenter Indices. J. Mol. Struct. (THEOCHEM), 2008, 854, S. Sundar Raman, R. Vijayaraj, R. Parthasarathi, V. Subramanian and T. Ramasami, A Molecular Dynamics Analysis of Ion Pairs Formed by Lysine in Collagen: Implication for Collagen Function and Stability. J. Mol. Struct. (THEOCHEM), 2008, 851, R. Parthasarathi, V. Subramanian and N. Sathyamurthy, Electron Density Topography, NMR, and NBO Analysis of Water Clusters. Synthesis and Reactivity in Inorganic, Metal Organic, and Nano Metal Chemistry, 2008, 38, S. Giri, D. R. Roy, S. V. Damme, P. Bultinck, V. Subramanian and P.K. Chattaraj, An Atom Counting QSPR Protocol. QSAR Combi. Sci., 2008, 27, S. Sundar Raman, R. Parthasarathi, V. Subramanian and T. Ramasami, The Role of Length Dependent Stability of Collagen Like Peptides. J. Phys. Chem. B, 2008, 112, R. Parthasarathi, V. Subramanian and N. Sathyamurthy, Hydrogen Bonding in Protonated Water Clusters: An Atoms in Molecules Perspective. J. Phys. Chem. A, 2007, 111, (Published as Cover Article) 115. D. R. Roy, N. Pal, A. Mitra, P. Bultinck, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, An Atom Counting Strategy Towards Analyzing the Biological Activity of Sex Hormones. Euro. J. of Med. Chem., 2007, 42, P. K. Chattaraj, D. R. Roy, S. Giri, S. Mukherjee, V. Subramanian, R. Parthasarathi, P. Bultinck and S. Van Damme, An Atom Counting and Electrophilicity based QSTR Approach. J. Chem. Sci., 2007, 119,

14 113. J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy, S. Gutierrez Oliva, A. Toro Labbé, D. R. Roy and P. K. Chattaraj, A Multiphilic Descriptor for Chemical Reactivity and Selectivity. J. Phys. Chem. A, 2007, 111, M. Elango, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Chemical Reactivity Patterns of [n]paracyclophanes. J. Mol. Struct. (THEOCHEM), 2007, 820, R. Parthasarathi, S. Sundar Raman, V. Subramanian and T. Ramasami, Bader s Electron Density Analysis of Hydrogen Bonding in Secondary Structural Elements of Protein. J. Phys. Chem. A, 2007, 111, K. Gupta, D. R. Roy, V. Subramanian and P. K. Chattaraj, Are Strong Brønsted Acids Necessarily Strong Lewis Acids? J. Mol. Struct. (THEOCHEM), 2007, 812, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Using QSPR Models To Predict the Enthalpy of Vaporization of 209 Polychlorinated Biphenyls Congeners. QSAR Combi. Sci., 2007, 26, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Electrophilicity Based Charge Transfer Descriptor. J. Phys. Chem. A, 2007, 111, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Philicity Based Site Activation Model Towards Understanding the Markovnikov Regioselectivity Rule. J. Mol. Struct. (THEOCHEM), 2007, 804, R. Parthasarathi, V. Subramanian, N. Sathyamurthy and Jerzy Leszczynski, Solvation of H 3 O + by Phenol: Hydrogen Bonding Vs Complexation. J. Phys. Chem. A, 2007, 111, B. Prathab, V. Subramanian and T. M. Aminabhavi, Computation of Surface Energy and Surface Segregation Phenomena of Perfluorinated Copolymers and Their Blends A Molecular Modeling Approach. Polymer, 2007, 48, B. Prathab, V. Subramanian and T. M. Aminabhavi, Molecular Dynamics Simulations to Investigate Polymer Polymer and Polymer Metal Oxide Interactions. Polymer, 2007, 48, B. Prathab, T. M. Aminabhavi, R. Parthasarathi and V. Subramanian, Computation of density of perfluroalkyl methacrylates: A Molecular Modeling Approach. Theor. Chem. Acc., 2007, 117, B. Prathab, T. M. Aminabhavi, R. Parthasarathi, P. Manikandan and V. 14

15 Subramanian, Molecular Modeling and Atomistic Simulation Strategies to Determine Surface Properties of Perfluorinated Homopolymers and Their Random Copolymers. Polymer, 2006, 47, G. Singh, M. Elango, V. Subramanian and M. P. S. Ishar, Regio and Exo Π Facial Selective 1,3 Dipolar Cycloaddition Of Α (3 Pyridyl) N Henylnitrone to Norbornadiene: Activation of A Π Bond of Norbornadiene and Control of Regiochemistry of Nitrone Cycloaddition by Nitrone Addition to The Other Double Bond. Heterocycles, 2006, 68, D. R. Roy, V. Subramanian and P. K. Chattaraj, Nucleophilicity/Electrophilicity Excess in Analyzing Molecular Electronics. Indian J. Chem. A., 2006, 45A, R. Usha, S. Sundar Raman, V. Subramanian and T. Ramasami, Role of Polyols (Erythritol, Xylitol And Sorbitol) on The Structural Stabilization of Collagen. Chem. Phys. Lett., 2006, 430, S. Sundar Raman, R. Parthasarathi, V. Subramanian and T. Ramasami, Role of Aspartic Acid in Collagen Structure and Stability: A Molecular Dynamics Investigation. J. Phys. Chem. B, 2006, 110, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Chemical Information Insights into the Series of Chloroanisoles A Theoretical Approach. J. Mol. Struct. (THEOCHEM), 2006, 774, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Theoretical Study on The Complete Series of Chloroanilines. J. Phys. Chem. A, 2006, 110, S. Radhakrishnan, R. Parthasarathi, V. Subramanian and N. Somanathan, Structure and Properties of Polythiophene Containing Hetero Aromatic Side Chains. Comp. Mater. Sci, 2006, 37, S. Radhakrishnan, R. Parthasarathi, V. Subramanian and N. Somanathan, Molecular Orbital Calculations on Polythiophenes Containing Heterocyclic Substituents: Effect Of Structure on Electronic Transitions. J. Phys. Chem. B, 2006, 110, D. R. Roy, U. Sarkar, P. K. Chattaraj, A. Mitra, J. Padmanabhan, R. Parthasarathi, V. Subramanian, S. Vandamme and P. Bultinck. Analyzing Toxicity Through Electrophilicity. Mol. Diversity, 2006, 10, P. K. Chattaraj and U. Sarkar, M. Elango, R. Parthasarathi and V. Subramanian, Is Electrophilicity a Kinetic or a Thermodynamic Concept?. Indian J. Chem. A, 2006, 15

16 45A, R. Parthasarathi, J. Padmanabhan, M. Elango, K. Chitra, V. Subramanian and P. K. Chattaraj, Pk a Prediction using Group Philicity. J. Phys. Chem. A, 2006, 110, M. Elango, R. Parthasarathi, V. Subramanian, C. N. Ramachandran and N. Sathyamurthy, Hydrogen Peroxide Clusters: The Role of Open Book Motif in Cage and Helical Structures. J. Phys. Chem. A, 2006, 110, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj. Group Philicity and Electrophilicity as Possible Descriptors for Modeling Ecotoxicity Applied to Chlorophenols. Chem. Res. Toxicol., 2006, 19, R. Parthasarathi, V. Subramanian and N. Sathyamurthy, Hydrogen Bonding Without Borders: An Atoms in Molecules Perspective. J. Phys. Chem. A, 2006, 110, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Chemical Reactivity Indices for the Complete Series of Chlorinated Benzenes: Solvent Effect. J. Phys. Chem. A, 2006, 110, P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian, Chemical Reactivity Descriptor Based Aromaticity Indices Applied to Al 4 2 and Al 4 4 Systems. J. Mol. Struct. (THEOCHEM), 2006, 759, D. R. Roy, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds Towards Tetrahymena Pyriformis. QSAR Combi. Sci., 2006, 25, U. Sarkar, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Toxicity Analysis of Polychlorinated Dibenzofurans Through Global And Local Electrophilicities. J. Mol. Struct. (THEOCHEM), 2006, 758, R. Parthasarathi and V. Subramanian, Hydrogen Bonding of DNA Base Pairs and Information Entropy: From Molecular Electron Density Perspective. Chem. Phys. Lett., 2006, 418, R. Parthasarathi, J. Padmanabhan, M. Elango, V. Subramanian, D. R. Roy, U. Sarkar and P. K. Chattaraj, Application of Quantum Chemical Descriptors in Computational Medicinal Chemistry and Chemoinformatics. Indian. J. Chem. A, 2006, 45A, D. R. Roy, R. Parthasarathi, J. Padmanabhan, U. Sarkar, V. Subramanian and P. K. Chattaraj, A Careful Scrutiny of the Philicity Concept. J. Phys. Chem. A, 2006, 110,

17 80. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, QSPR Models for Polychlorinated Biphenyls: n Octanol/Water Partition Coefficient. Bioorg. Med. Chem., 2006, 14, P. Uma Maheswari, V. Rajendiran, M. Palaniandavar, R. Parthasarathi and V. Subramanian, Synthesis, Characterization and DNA Binding Properties of rac [Ru(5,6 dmp) 2 (dppz)] 2+ Enantiopreferential DNA Binding and co Ligand Promoted Exciton Coupling. J. Inorg. Biochem., 2006, 100, M. Elango, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Alkylation of Enolates: An Electrophilicity Perspective. Int. J. Quant. Chem, 2006, 106, M. Elango, R. Parthasarathi, V. Subramanian, C. N. Ramachandran and N. Sathyamurthy, Atomic and Molecular Clusters: Designer Materials for the Nanoworld. Proc. Indian Natn. Sci. Acad, 2005, 71A, M. Elango and V. Subramanian. Density Functional Theoretical Investigation on Influence of Hetero Substitution and Benzannelation on the 6 Thermal Electrocyclization of cis Cyclononatetraene. J. Phys. Chem. A, 2005, 109, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Molecular Structure, Reactivity and Toxicity of the Complete Series of Chlorinated Benzenes. J. Phys. Chem. A, 2005, 109, S. Radhakrishnan, R. Parthasarathi, V. Subramanian and N. Somanathan, Quantum Chemical Studies on Polythiophenes Containing Heterocyclic Substituents: Effect of Structure on the Band Gap. J. Chem. Phys., 2005, 123, B. Madhan, V Subramanian, J. R. Rao, B. U. Nair and T. Ramasami, Stabilization of Collagen using Plant Polyphenol: Role of Catechin. Int. J. Biol. Macromol. 2005, 37, P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian, Stability and Reactivity of All Metal Aromatic and Antiaromatic Systems in the Light of the Principles of Maximum Hardness and Minimum Polarizability. J. Phys. Chem. A, 2005, 109, U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan and V. Subramanian, A Conceptual DFT Approach Towards Analyzing Toxicity. J. Chem. Sci, 2005, 117,

18 70. M. Elango, R. Parthasarathi, V. Subramanian and N. Sathyamurthy, Bowls, Balls and Sheets of Boric Acid Clusters: The Role of Pentagon and Hexagon Motifs. J. Phys. Chem. A, 2005, 109, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Chemical Reactivity Analysis on Hexa Chlorobiphenyl A DFT Approach. J. Mol. Struct. (THEOCHEM), 2005, 730, R. Parthasarathi, M. Elango, V. Subramanian and P. K. Chattaraj, Variation of Electrophilicity During Molecular Vibration and Internal Rotation. Theor. Chem. Acc., 2005, 113, R. Parthasarathi and V. Subramanian, Stacking Interactions in Benzene and Cytosine Dimers: From Molecular Electron Density Perspective. Struct. Chem., 2005, 16, P. Uma Maheswari, V. Rajendiran, M. Palaniandavar, R. Parthasarathi and V. Subramanian, Enantiopreferential DNA Binding: [(5,6 dmp) 2 Ru 2 (µ bpm)] 4+ Induces a B to Z Conformational Change on DNA. Bull. Chem. Soc. Jpn., 2005,78, D. R. Roy, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Electrophilicity as a Possible Descriptor for Toxicity Prediction. Bioorg. Med. Chem., 2005, 13, M. Elango, R. Parthasarathi, V. Subramanian, U. Sarkar and P. K. Chattaraj, Formaldehyde Decomposition Through Profiles Of Global Reactivity Indices. J. Mol. Struct. (THEOCHEM), 2005, 723, R. Parthasarathi, V. Subramanian and N. Sathyamurthy, Hydrogen Bonding in Phenol, Water, And Phenol Water Clusters. J. Phys. Chem. A, 2005, 109, M. Elango, R. Parthasarathi, G. Karthik Narayanan, A. Md. Sabeelullah, U. Sarkar, N. S. Venkatasubramaniyan, V. Subramanian and P. K. Chattaraj, Relationship Between electrophilicity index, hammett constant and Nucleus Independent Chemical Shift. J. Chem. Sci., 2005, 117, P. K. Chattaraj, U. Sarkar, R. Parthasarathi and V. Subramanian, DFT Study of Some Aliphatic Amines Using Generalized Philicity Concept. Int. J. Quant. Chem., 2005, 101, R. Parthasarathi and V. Subramanian, Molecular dynamics studies on phenol water clusters. Internet Electron. J. Mol. Des., 2004, 3, R. Parthasarathi, V. Subramanian, D. R. Roy and P. K. Chattaraj, Electrophilicity Index as a Possible Descriptor of Biological Activity. Bioorg. Med. Chem., 2004, 18

19 12, S. Radhakrishnan, V. Subramanian and N. Somanathan, Structure Optical, Thermal Properties Studies on Thiophene Containing Benzothiazole Groups. Org. Electron., 2004, 5, R. Parthasarathi, J. Padmanabhan, M. Elango, V. Subramanian and P. K. Chattaraj, Intermolecular Reactivity Through the Generalized Philicity Concept. Chem. Phys. Lett., 2004, 394, R. Parthasarathi, R. Amutha, V. Subramanian, B. U. Nair and T. Ramasami, Bader s and Reactivity Descriptors Analysis on DNA Base Pairs. J. Phys. Chem. A, 2004, 108, B. Madhan, J. R. Rao, V. Subramanian, B. U. Nair and T. Ramasami, Role of Phenolics in the Stabilization of Collagen. J. Amer. Leather Chem. Ass., 2004, 99, J. Melin, F. Aparicio, V. Subramanian, M. Galván and P. K. Chattaraj, Is the Fukui Function a Right Descriptor of Hard Hard Interactions? J. Phys. Chem. A, 2004, 108, R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti and P. K. Chattaraj, Toxicity Analysis of Pentachloro Biphenyl Through Chemical Reactivity and Selectivity Profiles. Curr. Sci., 2004, 86, J. Padmanabhan, R. Parthasarathi, U. Sarkar, V. Subramanian and P. K. Chattaraj, Effect of Solvation on Condensed Fukui Function and Generalized Philicity Indices. Chem. Phys. Lett., 2004, 383, B. Madhan, A. Dhathathreyan, V. Subramanian and T. Ramasami, Investigations on Geometrical Features in Induced Ordering of Collagen by Small Molecules. Proc. Indian Acad. Sci. (Chemical Sciences), 2003, 115, R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, U. Sarkar and P. K. Chattaraj, Toxicity Analysis of Benzidine Through Chemical Reactivity and Selectivity Profiles: A DFT Approach. Internet. Electron J. Mol. Des., 2003, 2, R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti and P. K. Chattaraj, Chemical Reactivity Profiles of Two Selected Poly Chlorinated Biphenyls. J. Phys. Chem. A, 2003, 107, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Effect of Electric Field on the Global and Local Reactivity Indices. Chem. Phys. Lett., 2003, 382, R. Parthasarathi, B. Madhan, V. Subramanian and T. Ramasami, Ab Initio and Density Functional Theory Based Studies on the Collagen Triplets. Theor. Chem. 19

20 Acc., 2003, 110, B. Madhan, R. Parthasarathi, V. Subramanian, J. R. Rao, B. U. Nair and T. Ramasami, Density Functional Theory Calculations on Dipeptide Gallic Acid Interaction. Chem. Phys. Lett., 2003, 369, S. Radhakrishnan, V. Subramanian, N. Somanathan, K. S. V. Srinivasan and T. Ramasami, Synthesis, Structure and Band Gap of Novel Thiophene Based Conductive Polymers. Mol. Cryst. Liq. Cryst., 2003, 390, B. Madhan, N. Nishad Fathima, J. R. Rao, V. Subramanian, B. U. Nair and T. Ramasami, Hydration in matrix stabilization of collagen fibres: Relevance to mechanistic insight into tanning. J. Amer. Lea. Chem. Ass., 2003, 98, B. Madhan, V. Subramanian, J. R. Rao, B. U. Nair and T. Ramasami, A Semi Empirical Quantum Mechanical Modelling Study on the Interaction of Collagen Like Peptides with Polyphenolic Molecules: An Attempt to Gain Insights into Vegetable Tanning. J. Amer. Lea. Chem. Ass., 2003, 98, P. Samuel Asirvatham, V. Subramanian, R. Balakrishnan and T. Ramasami, Theoretical Prediction of 13 C NMR Chemical Shifts of Polymers using Oligomeric Approach. Macromolecules, 2003, 36, R. Amutha, V. Subramanian and B. U. Nair, Role of Twisting and Sliding on the Solvation of Stacked Cytosine Dimer: An ab initio Study. Theor. Chem. Acc., 2002, 107, P. Thanikaivelan, J. Padmanabhan, V. Subramanian and T. Ramasami, Chemical Reactivity and Selectivity using Fukui Functions: Basis Set and Population Scheme Dependence in the Framework of B3LYP Theory. Theor. Chem. Acc., 2002, 107, R. Vijayalakshmi, V. Subramanian and B. U. Nair, A Study of the Interaction of Cr(III) Complexes and their Selective Binding with B DNA: A Molecular Modelling Approach. J. Biomol. Struct. Dyn., 2002, 19, V. G. Vaidhyanathan, R. Vijayalakshmi, V. Subramanian and B. U. Nair, Synthesis, Characterisation, and Binding of [Cr(naphen)(H 2 O 2 ) + with DNA : Experimental and Modeling Study. Bull. Chem. Soc. Jpn., 2002, 75, R. Vijayalakshmi, A. Dhathathreyan, V. Subramanian and B. U. Nair, Synergistic Effects of Adsorption and Interaction of DNA with Mixed Monolayers of Anionic Amphiphile and Chromium(III) Complexes. Chem. Phys. Lett., 2002, 355, B. Madhan, P. Thanikaivelan, V. Subramanian, J. R. Rao, B. U. Nair and T. 20

21 Ramasami, Molecular Mechanics and Dynamics Studies on the Interaction of Gallic Acid with Collagen like Peptides. Chem. Phys. Lett., 2001, 346, D. Sivanesan, V. Subramanian and B. U. Nair, Solvent Effect on DNA Base Stacked Pairs: An Isodensity Polarizable Continuum Model Approach. Int. J. Quant. Chem., 2001, 84, R. Amutha, V. Subramanian and B. U. Nair, Interaction of Benzidine with DNA: Experimental and Modeling Studies. Chem. Phys. Lett., 2001, 344, R. Usha, V. Subramanian and T. Ramasami, Role of Secondary Structure on the Stress Relaxation Process of Rat Tail Tendon (RTT) Collagen Fibre. Macromol. Biosci., 2001, 1, V. Subramanian, P. Samuel Asirvatham, R. Balakrishnan and T. Ramasami, Molecular Mechanics Studies on Polypropylene and Polymethylmethacrylate Polymers. Chem. Phys. Lett., 2001, 342, R. Amutha, V. Subramanian and B. U. Nair, Free Energy Calculation for DNA Bases in Various Solvents Using Flory Huggins Theory. Chem. Phys. Lett., 2001, 335, D. Sivanesan, V. Subramanian and B. U. Nair, Quantification of Reactive Sites in DNA Bases using Condensed Fukui Functions. J. Mol. Struct. (THEOCHEM), 2001, 544, M. Kanthimathi, V. Subramanian and B. U. Nair, A Chromium(III) Complex of a Long Chain Schiff Base Ligand. J. Indian Chem. Soc., 2001, 78, D. Sivanesan, K. Babu, S. R. Gadre, V. Subramanian, and T. Ramasami, Does a Stacked DNA Base Pair Hydrate Better than a Hydrogen bonded One?: An Ab Initio Study. J. Phys. Chem. A., 2000, 104, P. Thanikaivelan, V. Subramanian, J. R. Rao, and B. U. Nair, Application of Quantum Chemical Descriptor in Quantitative Structure Activity and Structure Property Relationship. Chem. Phys. Lett., 2000, 323, D. Sivanesan, V. Subramanian, B. U. Nair, and T. Ramasami, Effect of Water Continuum on the Interaction Energy of DNA Base pairs: A Hartree Fock Self Consistent Reaction Field Study. Indian J. Chem., 2000, 39A, R. Vijayalakshmi, M. Kanthimathi, V. Subramanian, and B.U. Nair, Interaction of DNA with [Cr(Schiff base)(h 2 O) 2 ]ClO 4. Biochim. Biophys. Acta, 2000, 1475, R. Vijayalakshmi, M. Kanthimathi, V. Subramanian and B. U. Nair, DNA cleavage of by a Chromium(III) complex. Biochem. Biophys. Res. Comm., 21

22 2000, 271, D. Sivanesan, R. Amutha, V. Subramanian, B. U. Nair, and T. Ramasami, Assessment of Importance of Solvent in the Calculation of Condensed Fukui Function: A Self consistent Reaction Field Calculation Study. Chem. Phys. Lett., 1999, 308, V. Subramanian, K. Chitra, D. Sivanesan, R. Amutha and S. Sankar, Ab Initio Potential Energy Surface of Ne CO Complex. Chem. Phys. Lett., 1999, 307, V. Subramanian, D. Sivanesan, J. Padmanabhan, N. Lakshminarayanan and T. Ramasami, Atoms in molecules: Application to Electronic Structure of van der Waals Complexes. Proc. Indian Acad. Sci. (Chemical Sciences), 1999, 111, R. Vijayalakshmi, A. Dhathathreyan, M. Kanthimathi, V. Subramanian, B. U. Nair and T. Ramasami, Penetration of DNA into Mixed Monolayers of 1,3bis(salicylideneamino) propane Cr(III) and Octadecylamine at Air/water Interface. Langmuir, 1999, 15, R. Usha, V. Subramanian and T. Ramasami, Viscoelastic behaviour of formaldehyde and basic chromium sulfate crossliked collagen. J. Appl. Polym. Sci., 1999, 71, D. Sivanesan, T. Ramasami and V. Subramanian, Electronic Structure of Ne HCl and Ne ClH using G1, G2, and MP4 methods.chem. Phys. Lett., 1998, 295, V. Subramanian, D. Sivanesan, R. Amutha, J. Padmanabhan and T. Ramasami, Hardness Profile of Interaction of HF with He, Ne and Ar: Density Functional and MP2 Calculation. Chem. Phys. Lett., 1998, 294, V. Subramanian, D. Sivanesan and T. Ramasami, The Role of Solvent in DNA Base Pair Stacking Interaction. Chem. Phys. Lett., 1998, 290, J. R. Rao, B. Chandrasekaran, V. Subramanian, B. U. Nair and T. Ramasami, Physico Chemical and Structural Studies on Leathers Tanned using High Exhaust Basic Chromium Sulphate Salt. J. Am. Leather Chem. Ass., 1998, 92, R. Rajan, V. Subramanian, B. U. Nair and T. Ramasami, Molecular Mechanics Calculations of Ti(IV) Schiff base Complexes. Bull. Chem. Soc. Japan, 1998, 71, V. Subramanian, K. Venkatesh, D. Sivanesan and T. Ramasami, Comparative Study of Density Functional Theory and Conventional ab initio Methods: Electronic Structure of Si 2 C Cluster. Proc.Indian Acad. Sci. (Chem. Sci.), 1998, 110,

23 12. V. Subramanian, K. Chitra, D. Sivanesan, M. Renuka, S. Sankar and T. Ramasami, Comparison of Conventional ab initio and Density Functional Methods for the Ar HF Interaction Potential. J. Mol. Struct. (THEOCHEM), 1998, 431, V. Subramanian and T. Ramasami, Comparison of Electronic Structure of Group IV A Tetrahalides using MS X Calculations. Proc. Indian Acad. Sci (Chem. Sci.), 1997, 109, N. Somanathan, V. Subramanian, and A. B. Mandal, Thermal Stability of Modified Caseins. Thermochemica Acta., 1997, 302, V. Subramanian, C. Shankaranarayanan, B. U. Nair, M. Kanthimathi, R. Manikkavachagam and T. Ramasami, Development of a Force Field for Some Copper(II) Schiff base Complexes. Chem. Phys. Lett., 1997, 274, V. Subramanian, K. Venkatesh, D. Mary Prabha, and T. Ramasami, Density Functional Calculations of van der Waals Clusters: NeN 2 + as a case study. Chem. Phys. Lett., 1997, 276, V. Subramanian, K. Chitra, K. Venkatesh, S. Sankar and T. Ramasami, Comparative Study on the Vibrational IR Spectra of Cytosine and Thiocytosine by Various Semi empirical Quantum Chemical Methods. Chem. Phys. Lett., 1997, 264, V. Subramanian and T. Ramasami, Calculation of the Ionization Energy of Tetrabromides and Tetraiodides of Zr(IV) and Hf(IV) using the MS X Method. J. Mol. Struct. (THEOCHEM), 1995, 332, V. Subramanian, M. Vijayakumar, and T. Ramasami, Calculation of Charge Transfer Energies and Ionization Potentials of MoS 4 2 and WS 4 2 Complexes using the Multiple Scattering Xalpha Method. J. Mol. Struct. (THEOCHEM), 1993, 284, V. Subramanian, M. Vijayakumar, and T. Ramasami, Studies on the Electronic Structure of Titanium, Zirconium and Hafnium Tetrachloride Type Molecules by the MS-X.alpha. Method. Inorg. Chem., 1993, 32, V. Subramanian, M. Vijayakumar, and T. Ramasami, Ionization Energy Calculations of the MCl 4 (M = Ti, Zr and Hf) Type Molecules by the Ms X Method. Chem. Phys. Lett., 1991, 182, M. D. Naresh, V. Subramanian, V. Arumugam, and R. Sanjeevi, A Study on the Mechanism of Failure in Keratin. Colloid. Polym. Sci., 1991, 269, V. Subramanian, M. D. Naresh, V. Arumugam and N. Ramanathan, Physico Structural Studies of Leather During Various Stages of Tanning. Leather Sci., 23

24 1986, 33, Book Chapters 1. T. Ramasami and V. Subramanian. Atmospheric modeling. Chemistry and Environment. Proceedings of Regional Symposium. Eds. B.N. Nollar and M.S.Chadha, CSC, London, 1990, R. Parthasarathi and V. Subramanian. Characterization of hydrogen bonding: From van der Waals interactions to Covalency, In Hydrogen Bonding New Insight, (Challenges and Advances in Computational Chemistry and Physics Series); Grabowski, S. J, Ed.; Kluwer: 2006, P. K. Chattaraj, U. Sarkar, D. R. Roy, R. Parthasarathi, J. Padmanabhan and V. Subramanian. Global and local electrophilicities as descriptors of toxicity. Lecture Series on Computer and Computational Sciences (ICCMSE 2005), (Advances in Computational Methods in Sciences and Engineering), 4A (2006) V. Subramanian Solvent effects and chemical reactivity, in Chemical reactivity theory: A density functional view; Chattaraj, P. K, Ed.; CRC Press: 2009, S. Giri, P.P.S. Abhijith Kumar, Arindam Chakraborty, D. R. Roy, Soma Duley, R. Parthasarathi, M. Elango, R. Vijayaraj, V. Subramanian, G. Merino and P.K. Chattaraj. Bonding, aromaticity, and possible Bond-Stretch Isomerism in an All-Metal Cluster-[Be 6 Zn 2 ] 2- ; Chattaraj, P. K, Ed.; CRC Press: 2011, R. Mahesh Kumar, D. Vijay, G. N. Sastry, and V. Subramanian Intermolecular interactions through energy decomposition: A chemists Perspective; (Concepts and methods in modern theoretical chemistry: Electronic structure and reactivity); Ghosh, S. K, Chattaraj, P. K, Ed.; CRC Press: Professional/Peer Recognitions The manuscript entititled Molecular Dynamics Investigations on the Effect of D-Amino Acid Substitution in Triple Helix Structure and Stability of Collagen in J. Phys. Chem. (B) 113 (2009) , has been covered in nature INDIA in the research highlight section. Doi: /nindia ; Published online 21 st July

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