Developing Monovalent Ion Parameters for the Optimal Point Charge (OPC) Water Model. John Dood Hope College
|
|
- Daisy Atkins
- 5 years ago
- Views:
Transcription
1 Developing Monovalent Ion Parameters for the Optimal Point Charge (OPC) Water Model John Dood Hope College
2 What are MD simulations? Model and predict the structure and dynamics of large macromolecules. Force field equation implemented in AMBER + V = + n atoms ε ij i<j n bonds b i r i r i,eq i n dihedral i n 2 + i n angles a i θ i θ i,eq n i,max V i,n/2[1 + cos nφ i γ i,n ] R min,ij r ij 12 2 R min,ij r ij 6 + n atoms i<j 2 q i q j 4πε 0 r ij
3 What are Water Models? 3 point Mass Charge vdw 4 point Mass vdw 5 point Mass vdw O H 1 H 2 EP 1 EP 2 Mass Charge Mass Charge Mass Charge Mass Charge Mass Charge Mass Charge Charge Charge Charge 3 point model i.e. TIP3P and SPC 4 point model i.e. TIP4P-Ew and OPC 5 point model i.e. TIP5P
4 What is OPC? Optimal point charge (OPC) Saeed Izadi, Ramu Anandakrishnan and Alexey V. Onufriev, Published 2014 Derived to reproduce quantum mechanical electrostatic potential Simulates the bulk properties of water better than other models Izadi, Anandakrishnan, Onufriev, J. Phys. Chem. Lett., 2014, 5,
5 What are ion parameters? + V = + n atoms ε ij i<j n bonds b i r i r i,eq i n dihedral i n 2 + i n angles a i θ i θ i,eq n i,max V i,n/2[1 + cos nφ i γ i,n ] R min,ij r ij 12 2 R min,ij r ij 6 + n atoms i<j 2 q i q j 4πε 0 r ij
6 What are Ion Parameters? Ions must be parameterized in order to provide coefficients for energy calculations in AMBER. E LJ = ε ij R min,ij r ij 12 2 R min,ij r ij 6 Two parameters must be created for each ion, ε and R min /2. Lennard-Jones (LJ) potential has a well depth of ε at a distance of R min. Energy ( ) Distance (R min )
7 How are Ion Parameters Developed? Most ion parameters are developed empirically. Parameters are chosen that produce the most realistic test results. In Suk Joung and Tomas E. Cheatham TIP3P, SPC, and TIP4P-Ew ion parameters Kasper P. Jenson and William L. Jorgenson SPC and TIP3P ion parameters
8 Lattice Constants (LC s) The lattice constant is the spacing between unit cells. For FCC crystals this value is twice the interionic distance.
9 Lattice Constants LE (kcal/mol) -3.40x x x x x x x x x LC (Å) -4.80x x10 7 Na + R min /2 = 1.369Å Cl R min /2 = 2.513Å LE (kcal/mol) -4.84x x x x LC (Å)
10 Hydration Free Energy Gives the energy from the interactions of the ion with water. Produced by slowly bringing the charges and Van der Waals to zero (thermodynamic integration). G Hyd = 0 1 V λ dλ λ = 0 λ = 1
11 V/ λ V/ λ Thermodynamic Integration (TI) TI is performed in two steps, charge elimination and Van der Waals (vdw) elimination Various intermediate states are produced (λ) and fit to a curve for each step The curve is integrated for each step and the two areas are added to produce a hydration free energy Charge V/ λ vdw V/ λ λ λ =91.20 kcal/mol
12 Radial Distribution Functions
13 Radial Distribution Functions Show the density of the oxygen atom in water with respect to radius from the ion The ion-oxygen distance of the first peak is characteristic for each ion 5 Frequency of O Distance (Å)
14 Experimental Comparison Lattice Constants Hydration Free Energy G Hyd = 0 1 V λ dλ λ = 0 λ = 1 Radial Distribution Function
15 Convergence Test Run a large number of LC simulations for different R min, R min pairs for NaCl KCl LiCl. Run TI & RDF simulations for a variety of R min, ε Pick R min s that minimize error in LC for each crystal Pick ε s that minimize error in RDF & TI for each crystal Collect Parameters Run Test Simulations
16 Convergence Test Run a large number of LC simulations for different R min, R min pairs for NaCl KCl LiCl. Pick R min s that minimize error in LC for each crystal Run TI & RDF simulations for a variety of R min, ε Pick ε s that minimize error in RDF & TI for each crystal Collect Parameters Run Test Simulations
17 Convergence Test Run a large number of LC simulations for different R min, R min pairs for NaCl KCl LiCl. Run TI & RDF simulations for a variety of R min, ε Pick R min s that minimize error in LC for each crystal LiF LiCl LiBr NaF NaCl NaBr KF KCl KBr Collect Parameters Pick ε s that minimize error in RDF & TI for each crystal Run Test Simulations
18 Lattice Calculations Involve no simulation only energy evaluation so list is short Particle mesh Ewald Non-bonded cutoff Total system size
19 Non-bonded Cutoff LC (Å) NB Cutoff (Å) NB Cutoff (Å) NB Cutoff (Å)
20 Lattice Calculations Particle Mesh Ewald (Default Settings OK) Non-bonded Cutoff (12Å) Total System Size (No dependence)
21 TI convergence testing Electrostatics play a big role Computation is more expensive NTWX Equilibration Time Buffer Size Production Time Number of λ values Non bonded Cutoff
22 Hydration Free Energy Buffer Size/Production Time Time (s) 15 A 17.5 A 20 A 22.5 A 25 A 30 A 40 A 50 A
23 TI Convergence Testing NTWX (50ps) Equilibration Time (2ns) Buffer Size (in process) Production Time (in process) Number of λ Values (3 for testing, 9 for production more work for vdw) Non-Bonded Cutoff (last step)
24 RDF Convergence Testing Equilibration time Sampling time Period between samples Size of the periodic box
25 Density of O Density of O Equilibration Time First 10ns Middle 10ns Last 10ns R (Å) 8.5 First 10ns 8 Middle 10ns 7.5 Last 10ns R (Å) First 10ns Middle 10ns Last 10ns STDEV Range
26 Density of O Density of O Sampling Time ns 2ns 5ns 10ns R (Å) 8.5 1ns 8 2ns 7.5 5ns 7 10ns R (Å) 1ns 2ns 5ns 10ns STDEV Range
27 Ion-Oxygen Distance (Å) Density of O Density of O Buffer Size Buffer 16 Buffer 18 Buffer 20 Buffer 25 Buffer R (Å) Buffer 8 16 Buffer Buffer 7 20 Buffer Buffer R (Å) Na + RDF Buffer Size (Å)
28 RDF Convergence Testing Equilibration time (520ps minimum; 100ns used) Sampling time (10ns) Period between samples (500fs) Size of the periodic box (15Å buffer zone 26Å truncated octahedron)
29 Convergence Test Run a large number of LC simulations for different R min, R min pairs for NaCl KCl LiCl. Pick R min s that minimize error in LC for each crystal Run TI & RDF simulations for a variety of R min, ε Pick ε s that minimize error in RDF & TI for each crystal Collect Parameters Run Test Simulations
30 RDF surfaces Chose values about ±15% relative to TIP4P-Ew parameters by Joung and Cheatham RDF (Å) RDF (Å) R min /2 (Å) (kcal/mol) R min /2 (Å) (kcal/mol) Na + Exp: 2.356Å K + Exp: 2.798Å Joung, I. S.; Cheatham T. E. J. Phys. Chem. B 2008, 112, 9020 Marcus, Y. Chem. Rev. 1988, 88, 1475
31 RDF Surfaces RDF(Å) RDF (Å) R min /2 (Å) (kcal/mol) R min /2 (Å) (kcal/mol) Cl Exp: 3.187Å Br Exp: 3.373Å
32 Future Work Run lattice calculations for all nine crystals Finish TI convergence testing Run simulations out to 60 ns to finalize box size, and production time Determine non-bonded cutoff Run a large number of lambda values to prove convergence Produce TI surfaces Test parameters
33 Acknowledgements NSF-MRI #CHE NSF-RUI #CHE Dr. Krueger Lab partners Past Krueger students Hope CIT and Daniel Yonker Dr. Polik and Mike Poublon Saeed Izadi, Dr. Onufriev Ross Walker, AMBER development team, CUDA development team
Specific Ion Solvtion in Ethylene Carbonate and Propylene Carbonate
Specific Ion Solvtion in Ethylene Carbonate and Propylene Carbonate A. Arslanargin, A. Powers, S. Rick, T. Pollard, T. Beck Univ Cincinnati Chemistry Support: NSF, OSC TSRC 2016 November 2, 2016 A. Arslanargin,
More informationWhy Proteins Fold? (Parts of this presentation are based on work of Ashok Kolaskar) CS490B: Introduction to Bioinformatics Mar.
Why Proteins Fold? (Parts of this presentation are based on work of Ashok Kolaskar) CS490B: Introduction to Bioinformatics Mar. 25, 2002 Molecular Dynamics: Introduction At physiological conditions, the
More informationAll-atom Molecular Mechanics. Trent E. Balius AMS 535 / CHE /27/2010
All-atom Molecular Mechanics Trent E. Balius AMS 535 / CHE 535 09/27/2010 Outline Molecular models Molecular mechanics Force Fields Potential energy function functional form parameters and parameterization
More informationIonic Compounds 1 of 31 Boardworks Ltd 2016
Ionic Compounds 1 of 31 Boardworks Ltd 2016 Ionic Compounds 2 of 31 Boardworks Ltd 2016 3 of 31 Boardworks Ltd 2016 Elements and compounds Elements are made up of just one type of atom. Some elements exist
More informationThe Molecular Dynamics Method
The Molecular Dynamics Method Thermal motion of a lipid bilayer Water permeation through channels Selective sugar transport Potential Energy (hyper)surface What is Force? Energy U(x) F = d dx U(x) Conformation
More informationCE 530 Molecular Simulation
1 CE 530 Molecular Simulation Lecture 14 Molecular Models David A. Kofke Department of Chemical Engineering SUNY Buffalo kofke@eng.buffalo.edu 2 Review Monte Carlo ensemble averaging, no dynamics easy
More informationMolecular dynamics simulation of limiting conductances for LiCl, NaBr, and CsBr in supercritical water
JOURNAL OF CHEMICAL PHYSICS VOLUME 112, NUMBER 2 8 JANUARY 2000 Molecular dynamics simulation of limiting conductances for LiCl, NaBr, and CsBr in supercritical water S. H. Lee Department of Chemistry,
More informationForce Field for Water Based on Neural Network
Force Field for Water Based on Neural Network Hao Wang Department of Chemistry, Duke University, Durham, NC 27708, USA Weitao Yang* Department of Chemistry, Duke University, Durham, NC 27708, USA Department
More informationForce Fields for Classical Molecular Dynamics simulations of Biomolecules. Emad Tajkhorshid
Force Fields for Classical Molecular Dynamics simulations of Biomolecules Emad Tajkhorshid Theoretical and Computational Biophysics Group, Beckman Institute Departments of Biochemistry and Pharmacology,
More informationComputer simulation methods (2) Dr. Vania Calandrini
Computer simulation methods (2) Dr. Vania Calandrini in the previous lecture: time average versus ensemble average MC versus MD simulations equipartition theorem (=> computing T) virial theorem (=> computing
More informationHyeyoung Shin a, Tod A. Pascal ab, William A. Goddard III abc*, and Hyungjun Kim a* Korea
The Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures Hyeyoung Shin a, Tod
More informationPH 548 Atomistic Simulation Techniques
PH 548 Atomistic Simulation Techniques Lectures: Lab: 2-0-2-6 Tuesday 12-1 PM Thursday 12-1 PM Monday 2-5 PM P. K. Padmanabhan PH548: Two Excellent Books How to do it? 1 2 F 12 F 23 3 F i = F ij j i F
More informationJournal of Atoms and Molecules
Research article Journal of Atoms and Molecules An International Online Journal ISSN 2277 1247 Halides lattice energies and cationic hydration enthalpies for superheavy elements 119 and 120 Robson Fernandes
More informationNon-bonded interactions
speeding up the number-crunching continued Marcus Elstner and Tomáš Kubař December 3, 2013 why care? number of individual pair-wise interactions bonded interactions proportional to N: O(N) non-bonded interactions
More informationNanotube AFM Probe Resolution
Influence of Elastic Deformation on Single-Wall Carbon Nanotube AFM Probe Resolution Ian R. Shapiro, Santiago D. Solares, Maria J. Esplandiu, Lawrence A. Wade, William A. Goddard,* and C. Patrick Collier*
More informationMichael W. Mahoney Department of Physics, Yale University, New Haven, Connecticut 06520
JOURNAL OF CHEMICAL PHYSICS VOLUME 115, NUMBER 23 15 DECEMBER 2001 Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential
More informationBioengineering 215. An Introduction to Molecular Dynamics for Biomolecules
Bioengineering 215 An Introduction to Molecular Dynamics for Biomolecules David Parker May 18, 2007 ntroduction A principal tool to study biological molecules is molecular dynamics simulations (MD). MD
More informationA Nobel Prize for Molecular Dynamics and QM/MM What is Classical Molecular Dynamics? Simulation of explicit particles (atoms, ions,... ) Particles interact via relatively simple analytical potential
More informationSupporting Information: Improved Parametrization. of Lithium, Sodium, Potassium, and Magnesium ions. for All-Atom Molecular Dynamics Simulations of
Supporting Information: Improved Parametrization of Lithium, Sodium, Potassium, and Magnesium ions for All-Atom Molecular Dynamics Simulations of Nucleic Acid Systems. Jejoong Yoo and Aleksei Aksimentiev,,
More informationSubject of the Lecture:
Subject of the Lecture: Conceptual basis for the development of force fields. Implementation/validation Water - a worked example Extensions - combining molecular mechanics and quantum mechanics (QM/MM)
More informationMD simulation of methane in nanochannels
MD simulation of methane in nanochannels COCIM, Arica, Chile M. Horsch, M. Heitzig, and J. Vrabec University of Stuttgart November 6, 2008 Scope and structure Molecular model for graphite and the fluid-wall
More informationWater models in classical simulations
Water models in classical simulations Maria Fyta Institut für Computerphysik, Universität Stuttgart Stuttgart, Germany Water transparent, odorless, tasteless and ubiquitous really simple: two H atoms attached
More informationMolecular Dynamics Simulations. Dr. Noelia Faginas Lago Dipartimento di Chimica,Biologia e Biotecnologie Università di Perugia
Molecular Dynamics Simulations Dr. Noelia Faginas Lago Dipartimento di Chimica,Biologia e Biotecnologie Università di Perugia 1 An Introduction to Molecular Dynamics Simulations Macroscopic properties
More informationMolecular Mechanics. Yohann Moreau. November 26, 2015
Molecular Mechanics Yohann Moreau yohann.moreau@ujf-grenoble.fr November 26, 2015 Yohann Moreau (UJF) Molecular Mechanics, Label RFCT 2015 November 26, 2015 1 / 29 Introduction A so-called Force-Field
More informationMolecular Dynamics Simulation Study of the Ionic Mobility of OH Using the OSS2 Model
1154 Bull. Korean Chem. Soc. 2006, Vol. 27, No. 8 Song Hi Lee Molecular Dynamics Simulation Study of the Ionic Mobility of OH Using the OSS2 Model Song Hi Lee Department of Chemistry, Kyungsung University,
More informationLecture 11: Potential Energy Functions
Lecture 11: Potential Energy Functions Dr. Ronald M. Levy ronlevy@temple.edu Originally contributed by Lauren Wickstrom (2011) Microscopic/Macroscopic Connection The connection between microscopic interactions
More informationMOLECULAR DYNAMICS SIMULATIONS OF HEAT TRANSFER ISSUES IN CARBON NANOTUBES
The st International Symposium on Micro & Nano Technology, 4-7 March, 4, Honolulu, Hawaii, USA MOLECULAR DYNAMICS SIMULATIONS OF HEAT TRANSFER ISSUES IN CARBON NANOTUBES S. Maruyama, Y. Igarashi, Y. Taniguchi
More informationAtomic and molecular interaction forces in biology
Atomic and molecular interaction forces in biology 1 Outline Types of interactions relevant to biology Van der Waals interactions H-bond interactions Some properties of water Hydrophobic effect 2 Types
More informationWhat is Classical Molecular Dynamics?
What is Classical Molecular Dynamics? Simulation of explicit particles (atoms, ions,... ) Particles interact via relatively simple analytical potential functions Newton s equations of motion are integrated
More informationSpectroscopic Constants & Potential Energy Function for Diatomic Molecules
International Journal Of Computational Engineering Research (ijceronline.com) Vol. 3 Issue. 3 Spectroscopic Constants & Potential Energy Function for Diatomic Molecules 1, Ratikant Thakur and 2, Jagdhar
More informationIntroduction to molecular dynamics
1 Introduction to molecular dynamics Yves Lansac Université François Rabelais, Tours, France Visiting MSE, GIST for the summer Molecular Simulation 2 Molecular simulation is a computational experiment.
More informationSupporting Information
Supporting Information ph-responsive self-assembly of polysaccharide through a rugged energy landscape Brian H. Morrow, Gregory F. Payne, and Jana Shen Department of Pharmaceutical Sciences, School of
More informationDihedral Angles. Homayoun Valafar. Department of Computer Science and Engineering, USC 02/03/10 CSCE 769
Dihedral Angles Homayoun Valafar Department of Computer Science and Engineering, USC The precise definition of a dihedral or torsion angle can be found in spatial geometry Angle between to planes Dihedral
More informationMolecular Dynamics. A very brief introduction
Molecular Dynamics A very brief introduction Sander Pronk Dept. of Theoretical Physics KTH Royal Institute of Technology & Science For Life Laboratory Stockholm, Sweden Why computer simulations? Two primary
More informationBonding in Solids. What is the chemical bonding? Bond types: Ionic (NaCl vs. TiC?) Covalent Van der Waals Metallic
Bonding in Solids What is the chemical bonding? Bond types: Ionic (NaCl vs. TiC?) Covalent Van der Waals Metallic 1 Ions and Ionic Radii LiCl 2 Ions (a) Ions are essentially spherical. (b) Ions may be
More informationChapter 2 Experimental sources of intermolecular potentials
Chapter 2 Experimental sources of intermolecular potentials 2.1 Overview thermodynamical properties: heat of vaporization (Trouton s rule) crystal structures ionic crystals rare gas solids physico-chemical
More informationSupplemental Information: Ion-Specific Adsorption and Electroosmosis in Charged Amorphous Porous Silica
Supplemental Information: Ion-Specific Adsorption and Electroosmosis in Charged Amorphous Porous Silica Remco Hartkamp,,, Bertrand Siboulet, Jean-François Dufrêche, and Benoit Coasne,, Institut Charles
More informationMaterial Surfaces, Grain Boundaries and Interfaces: Structure-Property Relationship Predictions
Material Surfaces, Grain Boundaries and Interfaces: Structure-Property Relationship Predictions Susan B. Sinnott Department of Materials Science and Engineering Penn State University September 16, 2016
More informationForce Fields for Classical Molecular Dynamics simulations of Biomolecules. Emad Tajkhorshid
Force Fields for Classical Molecular Dynamics simulations of Biomolecules Emad Tajkhorshid Beckman Institute Departments of Biochemistry Center for Biophysics and Computational Biology University of Illinois
More informationBiochemistry,530:,, Introduc5on,to,Structural,Biology, Autumn,Quarter,2015,
Biochemistry,530:,, Introduc5on,to,Structural,Biology, Autumn,Quarter,2015, Course,Informa5on, BIOC%530% GraduateAlevel,discussion,of,the,structure,,func5on,,and,chemistry,of,proteins,and, nucleic,acids,,control,of,enzyma5c,reac5ons.,please,see,the,course,syllabus,and,
More informationHands-on : Model Potential Molecular Dynamics
Hands-on : Model Potential Molecular Dynamics OUTLINE 0. DL_POLY code introduction 0.a Input files 1. THF solvent molecule 1.a Geometry optimization 1.b NVE/NVT dynamics 2. Liquid THF 2.a Equilibration
More informationNon-bonded interactions
speeding up the number-crunching Marcus Elstner and Tomáš Kubař May 8, 2015 why care? key to understand biomolecular structure and function binding of a ligand efficiency of a reaction color of a chromophore
More informationSodium, Na. Gallium, Ga CHEMISTRY Topic #2: The Chemical Alphabet Fall 2017 Dr. Susan Findlay See Exercises 6.1 to 6.5 and 7.1.
Sodium, Na Gallium, Ga CHEMISTRY 1000 Topic #2: The Chemical Alphabet Fall 2017 Dr. Susan Findlay See Exercises 6.1 to 6.5 and 7.1 Forms of Carbon What is an alkali metal? Any element in Group 1 except
More informationThe change in free energy on transferring an ion from a medium of low dielectric constantε1 to one of high dielectric constant ε2:
The Born Energy of an Ion The free energy density of an electric field E arising from a charge is ½(ε 0 ε E 2 ) per unit volume Integrating the energy density of an ion over all of space = Born energy:
More informationA Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane
A Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane Supplementary Information: Simulation Procedure and Physical Property Analysis Simulation Procedure The molecular
More informationAn introduction to Molecular Dynamics. EMBO, June 2016
An introduction to Molecular Dynamics EMBO, June 2016 What is MD? everything that living things do can be understood in terms of the jiggling and wiggling of atoms. The Feynman Lectures in Physics vol.
More informationFrom Atoms to Materials: Predictive Theory and Simulations
From Atoms to Materials: Predictive Theory and Simulations Week 3 Lecture 4 Potentials for metals and semiconductors Ale Strachan strachan@purdue.edu School of Materials Engineering & Birck anotechnology
More informationT6.2 Molecular Mechanics
T6.2 Molecular Mechanics We have seen that Benson group additivities are capable of giving heats of formation of molecules with accuracies comparable to those of the best ab initio procedures. However,
More informationName: Date: Blk: Examine your periodic table to answer these questions and fill-in-the-blanks. Use drawings to support your answers where needed:
Name: Date: Blk: NOTES: BONDING Examine your periodic table to answer these questions and fill-in-the-blanks. Use drawings to support your answers where needed: I. IONIC BONDING Ionic bond: formed by the
More informationDensity Functional Theory: from theory to Applications
Density Functional Theory: from theory to Applications Uni Mainz January 17, 2011 CP-PAW/COSMO Interface Mixed quantum/ classical molecular dynamics (QM/MM) Quantum mechanics is computationally expensive
More information74 these states cannot be reliably obtained from experiments. In addition, the barriers between the local minima can also not be obtained reliably fro
73 Chapter 5 Development of Adiabatic Force Field for Polyvinyl Chloride (PVC) and Chlorinated PVC (CPVC) 5.1 Introduction Chlorinated polyvinyl chloride has become an important specialty polymer due to
More informationMolecular Dynamics Simulation of a Nanoconfined Water Film
Molecular Dynamics Simulation of a Nanoconfined Water Film Kyle Lindquist, Shu-Han Chao May 7, 2013 1 Introduction The behavior of water confined in nano-scale environment is of interest in many applications.
More informationOptimal Point Charge Approximation:
Optimal Point Charge Approximation: from 3-Atom Water Molecule to Million-Atom Chromatin Fiber Saeed Izadi Dissertation submitted to the Faculty of the Virginia Polytechnic Institute and State University
More informationThe Effect of Model Internal Flexibility Upon NEMD Simulations of Viscosity
Draft: September 29, 1999 The Effect of Model Internal Flexibility Upon NEMD Simulations of Viscosity N. G. Fuller 1 and R. L. Rowley 1,2 Abstract The influence of model flexibility upon simulated viscosity
More informationBiomolecules are dynamic no single structure is a perfect model
Molecular Dynamics Simulations of Biomolecules References: A. R. Leach Molecular Modeling Principles and Applications Prentice Hall, 2001. M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids",
More informationDensity of methanolic alkali halide salt solutions by. experiment and molecular simulation
Density of methanolic alkali halide salt solutions by experiment and molecular simulation Steffen Reiser, Martin Horsch, and Hans Hasse Laboratory of Engineering Thermodynamics, University of Kaiserslautern,
More informationPrinciples and Applications of Molecular Dynamics Simulations with NAMD
Principles and Applications of Molecular Dynamics Simulations with NAMD Nov. 14, 2016 Computational Microscope NCSA supercomputer JC Gumbart Assistant Professor of Physics Georgia Institute of Technology
More informationTypes of bonding: OVERVIEW
1 of 43 Boardworks Ltd 2009 Types of bonding: OVERVIEW 2 of 43 Boardworks Ltd 2009 There are three types of bond that can occur between atoms: an ionic bond occurs between a metal and non-metal atom (e.g.
More informationSupplementary Information for Atomistic Simulation of Spinodal Phase Separation Preceding Polymer Crystallization
Supplementary Information for Atomistic Simulation of Spinodal Phase Separation Preceding Polymer Crystallization Richard H. Gee * Naida Lacevic and Laurence E. Fried University of California Lawrence
More informationSupplemental Activities. Module: States of Matter. Section: Intermolecular Forces - Key
Supplemental Activities Module: States of Matter Section: Intermolecular Forces - Key Electrostatic Forces ACTIVITY 1 The purpose of this activity is to practice recognizing the nature of the forces important
More informationIonic Bonding. Example: Atomic Radius: Na (r = 0.192nm) Cl (r = 0.099nm) Ionic Radius : Na (r = 0.095nm) Cl (r = 0.181nm)
Ionic Bonding Ion: an atom or molecule that gains or loses electrons (acquires an electrical charge). Atoms form cations (+charge), when they lose electrons, or anions (- charge), when they gain electrons.
More informationOn the calculation of solvation free energy from Kirkwood- Buff integrals: A large scale molecular dynamics study
On the calculation of solvation free energy from Kirkwood- Buff integrals: A large scale molecular dynamics study Wynand Dednam and André E. Botha Department of Physics, University of South Africa, P.O.
More informationSupporting Information for: Physics Behind the Water Transport through. Nanoporous Graphene and Boron Nitride
Supporting Information for: Physics Behind the Water Transport through Nanoporous Graphene and Boron Nitride Ludovic Garnier, Anthony Szymczyk, Patrice Malfreyt, and Aziz Ghoufi, Institut de Physique de
More informationWS 1: Ionic Bonds 1. Charge on particle 1= q1 Charge on particle 2 = q2
Part I: The Ionic Bonding Model: i WS 1: Ionic Bonds 1 Trends in ionization energies and electron affinities indicate that some elements for ions more readily than others. We know that ions with opposite
More informationBiomolecular modeling I
2016, December 6 Biomolecular structure Structural elements of life Biomolecules proteins, nucleic acids, lipids, carbohydrates... Biomolecular structure Biomolecules biomolecular complexes aggregates...
More informationGromacs Workshop Spring CSC
Gromacs Workshop Spring 2007 @ CSC Erik Lindahl Center for Biomembrane Research Stockholm University, Sweden David van der Spoel Dept. Cell & Molecular Biology Uppsala University, Sweden Berk Hess Max-Planck-Institut
More informationMolecular dynamics simulations of EXAFS in germanium
Cent. Eur. J. Phys. 93 2011 710-715 DOI: 10.2478/s11534-010-0074-0 Central European Journal of Physics Molecular dynamics simulations of EXAFS in germanium Research Article Janis Timoshenko Alexei Kuzmin
More informationWater structure near single and multi-layer nanoscopic hydrophobic plates of varying separation and interaction potentials
Bull. Mater. Sci., Vol. 31, No. 3, June 2008, pp. 525 532. Indian Academy of Sciences. Water structure near single and multi-layer nanoscopic hydrophobic plates of varying separation and interaction potentials
More informationExample questions for Molecular modelling (Level 4) Dr. Adrian Mulholland
Example questions for Molecular modelling (Level 4) Dr. Adrian Mulholland 1) Question. Two methods which are widely used for the optimization of molecular geometies are the Steepest descents and Newton-Raphson
More informationThe Molecular Dynamics Method
H-bond energy (kcal/mol) - 4.0 The Molecular Dynamics Method Fibronectin III_1, a mechanical protein that glues cells together in wound healing and in preventing tumor metastasis 0 ATPase, a molecular
More informationIntroduction to Molecular Dynamics
Introduction to Molecular Dynamics Dr. Kasra Momeni www.knanosys.com Overview of the MD Classical Dynamics Outline Basics and Terminology Pairwise interacting objects Interatomic potentials (short-range
More informationProtein-mineral interactions: molecular dynamics simulations capture importance of variations in mineral surface composition and structure
Supplemental Information for: Protein-mineral interactions: molecular dynamics simulations capture importance of variations in mineral surface composition and structure Amity Andersen, *,1 Patrick N. Reardon,
More informationLecture 12: Solvation Models: Molecular Mechanics Modeling of Hydration Effects
Statistical Thermodynamics Lecture 12: Solvation Models: Molecular Mechanics Modeling of Hydration Effects Dr. Ronald M. Levy ronlevy@temple.edu Bare Molecular Mechanics Atomistic Force Fields: torsion
More informationWhy the Sulfinyl Group is special in DMSO? Chao Lv June 4, 2014
Why the Sulfinyl Group is special in DMSO? Chao Lv June 4, 2014 The Parameterization of Dimethyl Sulfoxide (DMSO) Nucleic Acids are known to be difficult to be parameterized because: 1. The interac
More informationThe role of specific cations and water entropy on the stability of branched DNA motif structures
The role of specific cations and water entropy on the stability of branched DNA motif structures Tod A Pascal, William A Goddard III, Prabal K Maiti and Nagarajan Vaidehi 1. Figures Supporting Information
More informationBiomolecular modeling I
2015, December 15 Biomolecular simulation Elementary body atom Each atom x, y, z coordinates A protein is a set of coordinates. (Gromacs, A. P. Heiner) Usually one molecule/complex of interest (e.g. protein,
More informationScientific Computing II
Scientific Computing II Molecular Dynamics Simulation Michael Bader SCCS Summer Term 2015 Molecular Dynamics Simulation, Summer Term 2015 1 Continuum Mechanics for Fluid Mechanics? Molecular Dynamics the
More informationMolecular Dynamics. What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading Assignment: F&S Chapter 4
Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading Assignment: F&S Chapter 4 MSE485/PHY466/CSE485 1 The Molecular Dynamics (MD) method
More informationCHEMISTRY The Molecular Nature of Matter and Change
CHEMISTRY The Molecular Nature of Matter and Change Third Edition Chapter 12 Copyright The McGraw-Hill Companies, Inc. Permission required for reproduction or display. Chapter 11 INTERMOLECULAR FORCES
More information3rd Advanced in silico Drug Design KFC/ADD Molecular mechanics intro Karel Berka, Ph.D. Martin Lepšík, Ph.D. Pavel Polishchuk, Ph.D.
3rd Advanced in silico Drug Design KFC/ADD Molecular mechanics intro Karel Berka, Ph.D. Martin Lepšík, Ph.D. Pavel Polishchuk, Ph.D. Thierry Langer, Ph.D. Jana Vrbková, Ph.D. UP Olomouc, 23.1.-26.1. 2018
More informationCrystal Polymorphism in Hydrophobically Nanoconfined Water. O. Vilanova, G. Franzese Universitat de Barcelona
Crystal Polymorphism in Hydrophobically Nanoconfined Water O. Vilanova, G. Franzese Universitat de Barcelona Water s phase diagram Phase diagram of bulk water presents up to 15 different phases Typical
More informationApplications of Molecular Dynamics
June 4, 0 Molecular Modeling and Simulation Applications of Molecular Dynamics Agricultural Bioinformatics Research Unit, Graduate School of Agricultural and Life Sciences, The University of Tokyo Tohru
More informationSize-dependent physical properties of nanostructures: Introduction
Size-dependent physical properties of nanostructures: Introduction can protect you... Five times stronger than steel, this shiny beast is also twice as strong as any bullet stopping or bomb protection
More informationMelting line of the Lennard-Jones system, infinite size, and full potential
THE JOURNAL OF CHEMICAL PHYSICS 127, 104504 2007 Melting line of the Lennard-Jones system, infinite size, and full potential Ethan A. Mastny a and Juan J. de Pablo b Chemical and Biological Engineering
More information"My name is Bond." N2 (Double 07)
"My name is Bond." N2 (Double 07) "Metallic Bond." Element 3: Lithium [He]2s 1 "My name is Bond." In the last lecture we identified three types of molecular bonding: van der Waals Interactions (Ar) Covalent
More informationhydrated Nafion-117 for fuel cell application
A molecular dynamics simulation study of oxygen within hydrated Nafion-117 for fuel cell application Jeffrey P. Fuller, Giuseppe F. Brunello, Seung Soon Jang School of Materials Science and Engineering
More informationPeptide folding in non-aqueous environments investigated with molecular dynamics simulations Soto Becerra, Patricia
University of Groningen Peptide folding in non-aqueous environments investigated with molecular dynamics simulations Soto Becerra, Patricia IMPORTANT NOTE: You are advised to consult the publisher's version
More informationCORRELATION BETWEEN STANDARD ENTHALPY OF FORMATION AND REFRACTIVE INDEX IN ALKALI HALIDES
Int. J. Chem. Sci.: 7(4), 2009, 2489-2494 CORRELATION BETWEEN STANDARD ENTHALPY OF FORMATION AND REFRACTIVE INDEX IN ALKALI HALIDES A. NASAR * P. G. Department of Chemistry, Shibli National College, AZAMGARH
More informationPair Potentials and Force Calculations
Molecular Dynamics simulations Lecture 04: Pair Potentials and Force Calculations Dr. Olli Pakarinen University of Helsinki Fall 01 Lecture notes based on notes by Dr. Jani Kotakoski, 010 CONSTRUCTING
More informationSupporting information. The role of halide ions in the anisotropic growth. of gold nanoparticles: a microscopic, atomistic.
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 26 Supporting information The role of halide ions in the anisotropic growth of gold
More informationIonic Bonding - Electrostatic Interactions and Polarization
Ionic Bonding - Electrostatic Interactions and Polarization Chemistry 754 Solid State Chemistry Dr. Patrick Woodward Lecture #13 Born-Haber Cycle for NaCl It is energetically unfavorable for Na metal and
More informationMethods of Computer Simulation. Molecular Dynamics and Monte Carlo
Molecular Dynamics Time is of the essence in biological processes therefore how do we understand time-dependent processes at the molecular level? How do we do this experimentally? How do we do this computationally?
More informationChapter 3 (part 3) The Structures of Simple Solids
CHM 511 chapter 3 page 1 of 9 Chapter 3 (part 3) The Structures of Simple Solids Rationalizing Structures Ionic radii As noted earlier, a reference value is needed. Usually oxygen is assumed to be 140
More informationElasticity Constants of Clay Minerals Using Molecular Mechanics Simulations
Elasticity Constants of Clay Minerals Using Molecular Mechanics Simulations Jin-ming Xu, Cheng-liang Wu and Da-yong Huang Abstract The purpose of this paper is to obtain the elasticity constants (including
More informationNew Six-site Acetonitrile Model for Simulations of Liquid Acetonitrile and its Aqueous Mixtures
New Six-site Acetonitrile Model for Simulations of Liquid Acetonitrile and its Aqueous Mixtures ALEXEI M. NIKITIN, 1,2 ALEXANDER P. LYUBARTSEV 2 1 Engelhardt Institute of Molecular Biology Russian Academy
More informationIon-Gated Gas Separation through Porous Graphene
Online Supporting Information for: Ion-Gated Gas Separation through Porous Graphene Ziqi Tian, Shannon M. Mahurin, Sheng Dai,*,, and De-en Jiang *, Department of Chemistry, University of California, Riverside,
More informationSpreadsheet Applications for Materials Science
Spreadsheet Applications for Materials Science The Ionic Bond Introduction A good place to start the study of engineering materials is with the nature of the energies and forces involved in the bonding
More informationSupporting Information for Solid-liquid Thermal Transport and its Relationship with Wettability and the Interfacial Liquid Structure
Supporting Information for Solid-liquid Thermal Transport and its Relationship with Wettability and the Interfacial Liquid Structure Bladimir Ramos-Alvarado, Satish Kumar, and G. P. Peterson The George
More informationWhy study protein dynamics?
Why study protein dynamics? Protein flexibility is crucial for function. One average structure is not enough. Proteins constantly sample configurational space. Transport - binding and moving molecules
More information15.2 Born-Haber Cycle
15.2 Born-Haber Cycle Our calculations of enthalpies so far have involved covalent substances. Now we need to look at the enthalpy changes involved in the formation of giant ionic lattices. Lattice enthalpy
More information