GERALD KNELLER - PUBLICATIONS
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1 GERALD KNELLER - PUBLICATIONS Eckart axis conditions, Gauss principle of least constraint, and the optimal superposition of molecular structures Kneller, GR J. Chem. Phys. (2008) (in press) Influence of pressure on the fractional relaxation dynamics in proteins: a simulation study Calandrini, V; Kneller, GR J. Chem. Phys. (2008) 128 (6) Solvent effects in the slow dynamics of proteins Hinsen, K; Kneller, GR Proteins (2008) 70 (4) Protein dynamics from a NMR perspective: networks of coupled rotators and fractional brownian dynamics Calandrini, V; Abergel, D; Kneller, GR J. Chem. Phys. (2008) 128 (14) Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins Kneller, GR; Calandrini, V J. Chem. Phys. (2007) 126 (12) Art No Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics Kneller, GR J. Chem. Phys. (2007) 127 Art No Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering Calandrini, V; Hamon, V; Hinsen, K; Calligari, P; Bellissent-Funel, M; Kneller, GR Chem. Phys. (2007) Scaling laws and memory effects in the dynamics liquids and proteins Kneller, GR. Hinsen; K. Sutmann; G.Calandrini, V Particles and nuclei Lett. (2007) - 1 -
2 Efficient characterization of protein secondary structure in terms of screw motions Kneller, GR; Calligari, P Acta Crystallogr. D (2006) Part 3 Hamiltonian formalism for semiflexible molecules in Cartesian coordinates Kneller, GR J. Chem. Phys. (2006) 125 (11) Art No Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water Calandrini, V; Sutmann, G; Deriu, A; Kneller, GR J. Chem. Phys. (2006) 125 (23) Art No Simulation studies of structural changes and relaxation processes in lysozyme under pressure Hamon, V; Calligari, P; Hinsen, K; Kneller, GR J. Non-Cryst. Solids (2006) 352 (42-49) Comment on "Using quaternions to calculate RMSD" - [J. Comp. Chem. 25, 1849 (2004)] Kneller, GR J. Comput. Chem. (2005) 26 (15) Linear prediction of force time series to accelerate molecular dynamics simulations Brutovsky, B; Kneller, GR Comput. Phys. Commun. (2005) 169 (1-3) Molecular simulations and their analysis Kneller, GR J. Phys.-Paris IV (2005) Quasielastic neutron scattering and relaxation processes in proteins: analytical and simulation-based models Kneller, GR PCCP Phys. Chem. Ch. Ph. (2005) 7 (13) Fractional Brownian dynamics in proteins Kneller, GR; Hinsen, K J. Chem. Phys. (2004) 121 (20) Lysozyme in solution under pressure Kneller, GR; Bellissent-Funel, M; Hamon, V Institut Laue-Langevin (2004) Scaling of the memory function and Brownian motion Kneller, GR; Sutmann, G J. Chem. Phys. (2004) 120 (4) Accelerating molecular dynamics simulations by linear prediction of time series Brutovsky, B; Mulders, T; Kneller, GR J. Chem. Phys. (2003)
3 Mass and size effects on the memory function of tracer particles Kneller, GR; Hinsen, K; Sutmann, G J. Chem. Phys. (2003) 118 (12) nmoldyn: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations Rog, T; Murzyn, K; Hinsen, K; Kneller, GR J. Comput. Chem. (2003) 24 (5) Liquid-like and solid-like motions in proteins Hinsen, K; Petrescu, AJ; Dellerue, S; Bellissent-Funel, MC; Kneller, GR J. Mol. Liq. (2002) Computing memory functions from molecular dynamics simulations Kneller, GR; Hinsen, K J. Chem. Phys. (2001) 115 (24) Reply to "Comment on 'Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes' " Mulders, T; Toxvaerd, S; Kneller, GR Phys. Rev. E (2001) 63 (2) Art. No Part 2 Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory Jardat, M; Durand-Vidal, S; Turq, P; Kneller, GR J. Mol. Liq. (2000) 85 (1-2) Dynamical properties of electrolyte solutions from Brownian dynamics simulations Jardat, M; Bernard, O; Treiner, C; Kneller, GR; Turq, P J. Phys.-Paris IV (2000) 10 (P5) Harmonicity in slow protein dynamics Hinsen, K; Petrescu, AJ; Dellerue, S; Bellissent-Funel, MC; Kneller, GR Chem. Phys. (2000) 261 (1-2) Inelastic neutron scattering from damped collective vibrations of macromolecules Kneller, GR Chem. Phys. (2000) 261 (1-2) 1-24 Projection methods for the analysis of complex motions in macromolecules Hinsen, K; Kneller, GR Mol. Simulat. (2000) 23 (4-5) The influence of molecular flexibility on DNA radiosensitivity: A simulation study Viduna, D; Hinsen, K; Kneller, GR Phys. Rev. E (2000) 63(3)
4 A simplified force field for describing vibrational protein dynamics over the whole frequency range Hinsen, K; Kneller, GR J. Chem. Phys. (1999) 111 (24) Comment on "Atomic stress isobaric scaling for systems subjected to holonomic constraints" [J. Chem. Phys. 106, 195 (1997)] Kneller, GR; Mulders, T J. Chem. Phys. (1998) 109 (15) Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment Morelon, ND; Kneller, GR; Ferrand, M; Grand, A; Smith, JC; Bee, M J. Chem. Phys. (1998) 109 (7) Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes Mulders, T; Toxvaerd, S; Kneller, GR Phys. Rev. E (1998) 58 (5) Part B Nose-Andersen dynamics of partially rigid molecules: Coupling all degrees of freedom to heat and pressure baths Kneller, GR; Mulders, T Phys. Rev. E (1996) 54 (6) Sedimentation of clusters of spheres 1. Unconstrained systems Hinsen, K; Kneller, GR J. Mol. Model. (1996) 2 (9) Sedimentation of clusters of spheres 2. Constrained systems Kneller, GR; Hinsen, K J. Mol. Model. (1996) 2 (9) Influence of constraints on the dynamics of polypeptide-chains Hinsen, K; Kneller, GR Phys. Rev. E (1995) 52 (6) Part B nmoldyn - a program package for a neutron-scattering oriented analysis of moleculardynamics simulations Kneller, GR; Keiner, V; Kneller, M; Schiller, M Compu. Phys. Commun. (1995) 91 (1-3) Dynamics of pristine and doped polyacetylene - a combined inelastic neutron-scattering and computer-simulation analysis Dianoux, AJ; Sauvajol, JL; Kneller, GR; Smith, JC J. Non-Cryst. Solids (1994) Part 1 Dynamics of sodium-doped polyacetylene Dianoux, AJ; Kneller, GR; Sauvajol, JL; Smith, JC J. Chem. Phys. (1994) 101 (1)
5 Generalized Euler equations for linked rigid bodies Kneller, GR; Hinsen, K Phys. Rev. E (1994) 50 (2) Part B Inelastic neutron-scattering from classical-systems stationary-phase approximation of the scattering law Kneller, GR Mol. Phys. (1994) 83 (1) Liquid-like side-chain dynamics in myoglobin Kneller, GR; Smith, JC J. Mol. Biol. (1994) 242 (3) Neutron scattering from classical systems: Stationary phase approximation of the scattering law Kneller, GR Mol. Phys. (1994) 83(1) On the configurations accessible to folded and to denatured proteins Smith, JC; Calmettes, P; Durand, D; Desmadril, M; Furois-Corbin, S; Kneller, GR; Roux, B in Statistical mechanics, protein structure and substrate interactions (Ed. S. Doniach. Plenum Press, New York) (1994) Structure dynamics and function of hydrogen-bonded networks in proteins and related systems Smith, JC; Durand, D; Field, M; Furois-Corbin, S; Kneller, GR; Roux, B in Hydrogen bond betworks (Ed. Belissent-Funel, M.C. and Dore, J. Kluwer Academic Publishers) (1994) Supramolecular interactions and atomic dynamics in proteins and peptide cystals. Jumps, lattice waves and liquid-like diffusion Smith, JC; Durand, D; Field, M; Furois-Corbin, S; Kneller, GR; Nina, M; Roux, B in Computational approaches in supramolecular chemistry (Ed. G. Wipf. Kluwer Academic Publishers) (1994) Combination of neutron-scattering and molecular-dynamics to determine internal motions in biomolecules Smith, JC; Kneller, GR Mol. Simulat. (1993) 10 (2-6) Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin Furoiscorbin, S; Smith, JC; Kneller, GR Proteins (1993) 16 (2) The polarized density-of-states of crystalline polyacetylene - molecular-dynamics analysis and comparison with neutron-scattering results Dianoux, AJ Kneller, GR; Sauvajol, JL; Smith, JC J. Chem. Phys. (1993) 99 (7)
6 Methyl-group dynamics in the crystalline alanine dipeptide - a combined computersimulation and inelastic neutron-scattering analysis Kneller, GR; Doster, W; Settles, M; Cusack, S; Smith, JC J. Chem. Phys. (1992) 97 (12) Quaternions as a tool for the analysis of molecular-systems Kneller, GR J. Chim. Phys. PCB (1991) 88 (11-12) Superposition of Molecular Structures using Quaternions Kneller, GR Mol. Simulat. (1991) Torsional motions of methyl and ammonium groups in the l-alanine crystal: A comparison of molecular dynamics and normal mode calculations Garen, J; Field, MJ; Kneller, GR; Karplus, M; Smith, JC J. Chim. Phys. (1991) Molecular-dynamics simulations of liquid water using the ncc abinitio potential Niesar, U; Corongiu, G; Clementi, E; Kneller, GR; Bhattacharya, DK J. Phys. Chem. (1990) 94 (20) Molecular-dynamics studies and neutron-scattering experiments on methylene-chloride.2. Dynamics Kneller, GR; Geiger, A Mol. Phys. (1990) 70 (3) MOTECC Modern techniques in computational chemistry Clementi, E; Corongiu, G; Aida, M; Niesar, U; Kneller, GR in Chapter Monte Carlo and molecular dynamics simulations (Ed. Clementi, E.. Escom, Leiden, The Netherlands) 805 Program NSCATT from MOTECC Modern Techniques in Computational Chemistry, Input/Output documentation Manual Kneller, GR (1980) A method to calculate the g-coefficients of the molecular pair correlation function from MDsimulations Kneller, GR; Geiger, A Mol. Simulat. (1989) Molecular-dynamics studies and neutron-scattering experiments on methylene-chloride.1. Structure Kneller, GR; Geiger, A Mol. Phys. (1989) 68 (2) Boundary-layer effects on the rate of diffusion-controlled reactions Kneller, GR; Titulaer, UM Physica A (1985) 129 (3)
7 Coupling of a BAF2-szintillator to a TMAE-photocathode in a low pressure wire chamber Anderson, D; Bouclier, R; Charpak, G; Majewski, S; Kneller, GR Atomnya Tekhnia Za Ruhbezhom (1985) The covariant form of the Klein-Kramer equation and the associated moment equations Kneller, GR; Titulaer, UM Physica A (1984) 129 (1) Coupling of a BAF2-szintillator to a TMAE-photocathode in a low pressure wire chamber Anderson, D; Charpak, G; Bouclier, R; Majewski, S; Kneller, GR Nucl. Instrum. Methods (1983)
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