Gerald Kneller

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Publications

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Impact of Isotopic Exchange on Hydrated Protein Dynamics Revealed by Polarized Neutron Scattering

Agathe Nidriche , Martine Moulin , Phil M. Oger , J. Ross Stewart , Lucile Mangin-Thro et al.
PRX Life, 2024, 2 (1), pp.013005. ⟨10.1103/prxlife.2.013005⟩
Article dans une revue hal-04481004 v1

Signature of functional enzyme dynamics in quasielastic neutron scattering spectra: The case of phosphoglycerate kinase

Abir Hassani , Luman Haris , Markus Appel , Tilo Seydel , Andreas Stadler et al.
The Journal of Chemical Physics, 2023, 159 (14), ⟨10.1063/5.0166124⟩
Article dans une revue hal-04383690 v1

Mittag-leffler relaxation in the light of asymptotic analysis.

Gérald Kneller , Melek Saouessi
Acta Physica Polonica B, 2022, 53 (2)
Article dans une revue hal-03613283 v1

Multiscale relaxation dynamics and diffusion of myelin basic protein in solution studied by quasielastic neutron scattering

Abir Hassani , Luman Haris , Markus Appel , Tilo Seydel , Andreas Stadler et al.
The Journal of Chemical Physics, 2022, 156 (2), pp.025102. ⟨10.1063/5.0077100⟩
Article dans une revue hal-03523804 v1
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Uncovering the Dynamics of Confined Water Using Neutron Scattering: Perspectives

Heloisa Bordallo , Gérald Kneller
Frontiers in Physics, 2022, 10, ⟨10.3389/fphy.2022.951028⟩
Article dans une revue hal-03927973 v1

Quasi-analytical resolution-correction of elastic neutron scattering from proteins

Abir Hassani , Andreas Stadler , Gerald Kneller
The Journal of Chemical Physics, 2022, 157 (13), ⟨10.1063/5.0103960⟩
Article dans une revue hal-04188415 v1

Assessing Diffusion Relaxation of Interlayer Water in Clay Minerals Using a Minimalist Three-Parameter Model

Martin Petersen , Nathan Vernet , Will Gates , Félix Villacorta , Seiko Ohira-Kawamura et al.
Journal of Physical Chemistry C, 2021, 125 (27), pp.15085-15093. ⟨10.1021/acs.jpcc.1c04322⟩
Article dans une revue hal-03335655 v1

Weak self-similarity of the Mittag–Leffler relaxation function

Gérald Kneller , Melek Saouessi
Journal of Physics A: Mathematical and Theoretical, 2020, 53 (20), pp.20LT01. ⟨10.1088/1751-8121/ab83c8⟩
Article dans une revue hal-02935410 v1

Reply to Doster: Franck–Condon and Van Hove formulation of quasielastic neutron scattering from complex systems

Gérald Kneller
Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (18), pp.8651-8652. ⟨10.1073/pnas.1901851116⟩
Article dans une revue hal-02154052 v1

Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding

Melek Saouessi , Judith Peters , Gerald R Kneller
The Journal of Chemical Physics, 2019, 150 (16), pp.161104. ⟨10.1063/1.5094625⟩
Article dans une revue hal-02156638 v1
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Memory effects in a random walk description of protein structure ensembles

Gerald R. Kneller , Konrad Hinsen
The Journal of Chemical Physics, 2019, 150 (6), pp.064911. ⟨10.1063/1.5054887⟩
Article dans une revue hal-02117662 v1

Frequency domain modeling of quasielastic neutron scattering from hydrated protein powders: Application to free and inhibited human acetylcholinesterase

Melek Saouessi , Judith Peters , Gérald Kneller
The Journal of Chemical Physics, 2019, 151 (12), pp.125103. ⟨10.1063/1.5121703⟩
Article dans une revue hal-02394152 v1

Model-free Approach to Quasielastic Neutron Scattering from Anomalously Diffusing Quantum Particles

G. Kneller
Acta Physica Polonica B, 2018, 49 (5), pp.893
Article dans une revue hal-01966150 v1
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Neutron scattering in the biological sciences: progress and prospects

Rana Ashkar , Hassina Bilheux , Heliosa Bordallo , Robert Briber , David Callaway et al.
Acta crystallographica Section D : Structural biology [1993-..], 2018, 74 (12), pp.1129-1168. ⟨10.1107/S2059798318017503⟩
Article dans une revue hal-01990351 v1

Franck–Condon picture of incoherent neutron scattering

Gerald Kneller
Proceedings of the National Academy of Sciences of the United States of America, 2018, 115 (38), pp.9450-9455
Article dans une revue hal-01966151 v1

General framework for constraints in molecular dynamics simulations

Gerald Kneller
Molecular Physics, 2017, 115 (9-12), pp.1352 - 1361. ⟨10.1080/00268976.2017.1297503⟩
Article dans une revue hal-01656448 v1

Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectories

Konrad Hinsen , Gérald Kneller
The Journal of Chemical Physics, 2016, 145 (15), pp.151101-151106. ⟨10.1063/1.4965881⟩
Article dans une revue hal-02154066 v1

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

Gerald R. Kneller
The Journal of Chemical Physics, 2016, 145 (4), pp.044103. ⟨10.1063/1.4959124⟩
Article dans une revue hal-01407912 v1

Adaptation of Extremophilic Proteins with Temperature and Pressure: Evidence from Initiation Factor 6

Paolo A. Calligari , Vania Calandrini , Jacques Ollivier , Jean-Baptiste Artero , Michael Härtlein et al.
Journal of Physical Chemistry B, 2015, 119 (25), pp.7860-7873. ⟨10.1021/acs.jpcb.5b02034⟩
Article dans une revue hal-01170680 v1

Communication: Probing anomalous diffusion in frequency space

Sławomir Stachura , Gerald Kneller
The Journal of Chemical Physics, 2015, 143 (19), pp.191103. ⟨10.1063/1.4936129⟩
Article dans une revue hal-02072308 v1

Protein secondary-structure description with a coarse-grained model

Gerald Kneller , Konrad Hinsen
Acta crystallographica Section D : Structural biology [1993-..], 2015, 71 (7), pp.1411-1422. ⟨10.1107/s1399004715007191⟩
Article dans une revue istex hal-02072279 v1

Anomalous Diffusion in Biomolecular Systems from the Perspective of Non-equilibrium Statistical Physics

G. Kneller
Acta Physica Polonica B, 2015, 46 (6), pp.1167. ⟨10.5506/APhysPolB.46.1167⟩
Article dans une revue hal-02072278 v1

Communication: A scaling approach to anomalous diffusion

Gerald R. Kneller
The Journal of Chemical Physics, 2014, 141 (4), pp.041105. ⟨10.1063/1.4891357⟩
Article dans une revue hal-01179255 v1

Anomalous lateral diffusion in lipid bilayers observed by molecular dynamics simulations with atomistic and coarse-grained force fields

Sławomir Stachura , Gerald R. Kneller
Molecular Simulation, 2014, 40 (1-3), pp.245-250. ⟨10.1080/08927022.2013.840902⟩
Article dans une revue hal-01180893 v1

Model-free simulation approach to molecular diffusion tensors

Guillaume Chevrot , Konrad Hinsen , Gerald Kneller
The Journal of Chemical Physics, 2013, 139 (15), pp.154110. ⟨10.1063/1.4823996⟩
Article dans une revue hal-02070748 v1

A comparison of reduced coordinate sets for describing protein structure

Konrad Hinsen , Shuangwei Hu , Gerald R. Kneller , Antti J. Niemi
The Journal of Chemical Physics, 2013, 139 (12), pp.124115. ⟨10.1063/1.4821598⟩
Article dans une revue hal-01528424 v1
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Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering

Judith Peters , Gerald R Kneller
The Journal of Chemical Physics, 2013, 139 (16), pp.165102. ⟨10.1063/1.4825199⟩
Article dans une revue hal-01582670 v1

Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities.

Gerald R Kneller , Guillaume Chevrot
The Journal of Chemical Physics, 2012, 137 (22), pp.225101. ⟨10.1063/1.4769782⟩
Article dans une revue hal-00817098 v1

Communication: a minimal model for the diffusion-relaxation backbone dynamics of proteins.

Gerald R Kneller , Konrad Hinsen , Paolo Calligari
The Journal of Chemical Physics, 2012, 136 (19), pp.191101. ⟨10.1063/1.4718380⟩
Article dans une revue hal-00726225 v1

nMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations.

Konrad Hinsen , Eric Pellegrini , Sławomir Stachura , Gerald R Kneller
Journal of Computational Chemistry, 2012, 33 (25), pp.2043-2048. ⟨10.1002/jcc.23035⟩
Article dans une revue hal-00721865 v1

ScrewFit: combining localization and description of protein secondary structure

P.A. Calligari , G.R. Kneller
Acta crystallographica Section D : Structural biology [1993-..], 2012, 68, pp.1690-1693
Article dans une revue hal-00751382 v1

Functional domain motions in proteins on the ~1-100 ns timescale: comparison of neutron spin-echo spectroscopy of phosphoglycerate kinase with molecular-dynamics simulation.

N. Smolin , R. Biehl , G. R. Kneller , D. Richter , J. C. Smith
Biophysical Journal, 2012, 102 (5), pp.1108-17. ⟨10.1016/j.bpj.2012.01.002⟩
Article dans une revue hal-00726260 v1

Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem

Gerald R. Kneller
The Journal of Chemical Physics, 2011, 134 (22), pp.Article Number: 224106. ⟨10.1063/1.3598483⟩
Article dans une revue hal-00614940 v1

Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules.

Guillaume Chevrot , Paolo Calligari , Konrad Hinsen , Gerald R Kneller
The Journal of Chemical Physics, 2011, 135 (8), pp.084110. ⟨10.1063/1.3626275⟩
Article dans une revue hal-00720598 v1

Comment on "Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions" [J. Comp. Chem. 31, 1561 (2010)]

Gerald R. Kneller
Journal of Computational Chemistry, 2011, 32 (1), pp.183-184. ⟨10.1002/jcc.21607⟩
Article dans une revue istex hal-00602439 v1

Communication: consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results

G.R. Kneller , K. Baczynski , M. Pasenkiewicz-Gierula
The Journal of Chemical Physics, 2011, 135 (14), pp.141105. ⟨10.1063/1.3651800⟩
Article dans une revue hal-00720633 v1

nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions

Vania Calandrini , E. Pellegrini , Paolo Calligari , Konrad Hinsen , Gerald R. Kneller
Collection SFN, 2011, 12, pp.201-232. ⟨10.1051/sfn/201112010⟩
Article dans une revue hal-00720549 v1

From NMR relaxation to fractional Brownian dynamics in proteins: results from a virtual experiment.

Paolo Calligari , Vania Calandrini , Gerald R Kneller , Daniel Abergel
Journal of Physical Chemistry B, 2011, 115 ((43)), pp.12370-9. ⟨10.1021/jp205380f⟩
Article dans une revue hal-00688787 v1

Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment.

Vania Calandrini , Daniel Abergel , Gerald R Kneller
The Journal of Chemical Physics, 2010, 133 (14), pp.145101. ⟨10.1063/1.3486195⟩
Article dans une revue hal-00593171 v1

Self-similar dynamics of proteins under hydrostatic pressure-Computer simulations and experiments

Gerald R. Kneller , Vania Calandrini
Biochimica et Biophysica Acta Proteins and Proteomics, 2010, 1804 (1), pp.56-62. ⟨10.1016/j.bbapap.2009.05.007⟩
Article dans une revue istex hal-00529350 v1

Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water

Vania Calandrini , Godehard Sutmann , Antonio Deriu , Gerald R. Kneller
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2009, 223 (9), pp.957-978. ⟨10.1524/zpch.2009.6063⟩
Article dans une revue hal-00521840 v1

A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles

Denis Horváth , Gerald R. Kneller
The Journal of Chemical Physics, 2009, 131 (17), pp.171101. ⟨10.1063/1.3253688⟩
Article dans une revue hal-00522464 v1
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Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm

Paolo A. Calligari , Gerald R. Kneller , Andrea Giansanti , Paolo Ascenzi , Alessandro Porrello et al.
Biophysical Chemistry, 2009, 141 (1), pp.117. ⟨10.1016/j.bpc.2009.01.004⟩
Article dans une revue istex hal-00531141 v1

Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study

Gerald R. Kneller , Konrad Hinsen
The Journal of Chemical Physics, 2009, 131 (4), pp.045104. ⟨10.1063/1.3170941⟩
Article dans une revue hal-00522467 v1

New trends in high-pressure molecular biophysics

Roger Fourme , Isabella Ascone , Gerald R. Kneller
Synchrotron Radiation News, 2009, 22 (5), pp.39-41. ⟨10.1080/08940880903256866⟩
Article dans une revue hal-00522408 v1

Solvent effects in the slow dynamics of proteins

Konrad Hinsen , Gérald Kneller
Proteins - Structure, Function and Bioinformatics, 2008, 70 (4), pp.1235-1242. ⟨10.1002/prot.21655⟩
Article dans une revue istex hal-00176279 v1
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Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures

Gerald R. Kneller
The Journal of Chemical Physics, 2008, 128 (19), pp.194101. ⟨10.1063/1.2902290⟩
Article dans une revue hal-01378837 v1

Influence of pressure on the low and fast fractional relaxation dynamics in lysozyme: a simulation study

Vania Calandrini , Gerald R. Kneller
The Journal of Chemical Physics, 2008, 128 (6), pp.065102. ⟨10.1063/1.2828769⟩
Article dans une revue hal-00283234 v1

Scaling laws and memory effects in the dynamics of liquids and proteins

Gerald R. Kneller , Konrad Hinsen , Godehard Sutmann , Vania Calandrini
Physics of Particles and Nuclei Letters [PisВ'ma v Zhurnal Fizika Elementarnykh Chastits i Atomnogo Yadra / Pisʹma v žurnal "Fizika èlementarnyh častic i atomnogo âdra"], 2008, 5 (3), pp.189-195. ⟨10.1134/S1547477108030114⟩
Article dans une revue hal-00518138 v1

Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering

V. Calandrini , V. Hamon , K. Hinsen , P. Calligari , M.-C. Bellissent-Funel et al.
Chemical Physics, 2008, 345 (2-3), pp.289-297. ⟨10.1016/j.chemphys.2007.07.018⟩
Article dans une revue istex hal-00408024 v1

Dynamical heterogeneity of specific amino acids in bacteriorhodopsin

K. Wood , Sergei Grudinin , B. Kessler , Martin Weik , M. Johnson et al.
Journal of Molecular Biology, 2008, 380 (3), pp.581-591. ⟨10.1016/j.jmb.2008.04.077⟩
Article dans une revue istex hal-00518913 v1

Protein dynamics from a NMR perspective: networks of coupled rotators and fractional brownian dynamics

Vania Calandrini , Daniel Abergel , Gerald R. Kneller
The Journal of Chemical Physics, 2008, 128 (14), pp.145102. ⟨10.1063/1.2894844⟩
Article dans une revue hal-00283232 v1

Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics

Gerald Kneller
The Journal of Chemical Physics, 2007, 127, 164114 (5 p.). ⟨10.1063/1.2779326⟩
Article dans une revue hal-00188115 v1

Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins

Gerald R. Kneller , Vania Calandrini
The Journal of Chemical Physics, 2007, 126, 125107 (2007) (8 p.). ⟨10.1063/1.2711207⟩
Article dans une revue hal-00159577 v1
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Simulation studies of structural changes and relaxation processes in lysozyme under pressure

Véronique Hamon , Paolo Calligari , Konrad Hinsen , Gerald R. Kneller
Journal of Non-Crystalline Solids, 2006, 352 (42-49), pp.4417-4423. ⟨10.1016/j.jnoncrysol.2006.01.141⟩
Article dans une revue hal-00388010 v1

Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water

Vania Calandrini , Godehard Sutmann , Antonio Deriu , Gerald R. Kneller
The Journal of Chemical Physics, 2006, 125 (23), 236102 (2006) (2 p.). ⟨10.1063/1.2403877⟩
Article dans une revue hal-00166737 v1

Efficient characterization of protein secondary structure in terms of screw motions

G.R. Kneller , P. Calligari
Acta crystallographica Section D : Structural biology [1993-..], 2006, 62, pp.302-311. ⟨10.1107/S0907444905042654⟩
Article dans une revue istex hal-00088869 v1

Hamiltonian formalism for semiflexible molecules in Cartesian coordinates.

Gérald Kneller
The Journal of Chemical Physics, 2006, 125, 114107 (10 p.). ⟨10.1063/1.2220037⟩
Article dans une revue hal-00110254 v1

Simulations moléculaires et leur analyse

G.R. Kneller
Journal de Physique IV Proceedings, 2005, 130, pp.155-178
Article dans une revue hal-00088724 v1

Quasielastic neutron scattering and relaxation processes in proteins: analytical and simulation-based models

G.R. Kneller
Physical Chemistry Chemical Physics, 2005, 7, pp.2641-2655
Article dans une revue hal-00088607 v1

Comment on "Using quaternions to calculate RMSD" [J. Comp. Chem. 25, 1849 (2004)]

G.R. Kneller
Journal of Computational Chemistry, 2005, 26, pp.1660-1662. ⟨10.1002/jcc.20296⟩
Article dans une revue hal-00088606 v1

Linear prediction of force time series to accelerate molecular dynamics simulations

B. Brutovsky , G.R. Kneller
Computer Physics Communications, 2005, 169, pp.339-342
Article dans une revue hal-00088530 v1

Scaling of the memory function and Brownian motion

Kneller G.R. , G. Sutmann
The Journal of Chemical Physics, 2004, 120, pp.1667-1669
Article dans une revue hal-00113062 v1

Fractional Brownian dynamics in proteins

Gerald Kneller , Konrad Hinsen
The Journal of Chemical Physics, 2004, 121, pp.10278. ⟨10.1063/1.1806134⟩
Article dans une revue hal-00015422 v1

Accelerating molecular dynamics simulations by linear prediction of time series

B. Brutovsky , T. Mülders , G.R. Kneller
The Journal of Chemical Physics, 2003, 118, pp.6179-6187
Article dans une revue hal-00087705 v1

n Moldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations

T. Róg , K. Murzyn , Konrad Hinsen , G. Kneller
Journal of Computational Chemistry, 2003, 24 (5), pp.657-667. ⟨10.1002/jcc.10243⟩
Article dans une revue istex hal-02154080 v1

Mass and size effects on the memory function of tracer particles

G. Kneller , Konrad Hinsen , G. Sutmann
The Journal of Chemical Physics, 2003, 118 (12), pp.5283-5286. ⟨10.1063/1.1562620⟩
Article dans une revue hal-02154086 v1

Liquid-like and solid-like motions in proteins

K. Hinsen , A.J. Petrescu , S. Dellerue , M.C. Bellissent-Funel , Kneller Gr.
Journal of Molecular Liquids, 2002, 98-99, pp.383-400. ⟨10.1016/S0167-7322(01)00341-5⟩
Article dans une revue istex hal-00114769 v1

Computing memory functions from molecular dynamics simulations

G. Kneller , Konrad Hinsen
The Journal of Chemical Physics, 2001, 115 (24), pp.11097-11105. ⟨10.1063/1.1421361⟩
Article dans une revue hal-02155436 v1
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Reply to “Comment on ‘Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes’ ”

T. Mülders , S. Toxvaerd , G. Kneller
Physical Review E , 2001, 63 (2), ⟨10.1103/PhysRevE.63.028702⟩
Article dans une revue hal-02155426 v1

Harmonicity in slow protein dynamics

Konrad Hinsen , Andrei-Jose Petrescu , Serge Dellerue , Marie-Claire Bellissent-Funel , Gérald Kneller
Chemical Physics, 2000, 261 (1-2), pp.25-37. ⟨10.1016/S0301-0104(00)00222-6⟩
Article dans une revue istex hal-02155521 v1
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Influence of molecular flexibility on DNA radiosensitivity: a simulation study

D. Viduna , Konrad Hinsen , G. Kneller
Physical Review E , 2000, 62 (3 Pt B), pp.3986-3990. ⟨10.1103/PhysRevE.62.3986⟩
Article dans une revue hal-02155461 v1

Projection Methods for the Analysis of Complex Motions in Macromolecules

Konrad Hinsen , Gérald Kneller
Molecular Simulation, 2000, 23 (4-5), pp.275-292. ⟨10.1080/08927020008025373⟩
Article dans une revue hal-02155531 v1

Dynamical properties of electrolyte solutions from Brownian dynamics simulations

M. Jardat , O. Bernard , C. Treiner , G. Kneller , P. Turq
Journal de Physique IV Proceedings, 2000, 10 (PR5), pp.Pr5-113-Pr5-116. ⟨10.1051/jp4:2000514⟩
Article dans une revue istex hal-02155486 v1

Inelastic neutron scattering from damped collective vibrations of macromolecules

Gérald Kneller
Chemical Physics, 2000, 261 (1-2), pp.1-24. ⟨10.1016/S0301-0104(00)00223-8⟩
Article dans une revue istex hal-02155466 v1

Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory

M. Jardat , S. Durand-Vidal , P. Turq , G.R. Kneller
Journal of Molecular Liquids, 2000, 85 (1-2), pp.45-55. ⟨10.1016/S0167-7322(99)00163-4⟩
Article dans une revue istex hal-02155493 v1

Transport coefficients of electrolyte solutions from smart brownian dynamics simulations.

Marie Jardat , Olivier Bernard , Pierre Turq , Gerald R. Kneller
The Journal of Chemical Physics, 1999, 110, pp.7993-7999
Article dans une revue hal-00164882 v1

A simplified force field for describing vibrational protein dynamics over the whole frequency range

Konrad Hinsen , Gérald Kneller
The Journal of Chemical Physics, 1999, 111 (24), pp.10766-10769. ⟨10.1063/1.480441⟩
Article dans une revue hal-02155539 v1
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Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes

T. Mülders , S. Toxvaerd , G. Kneller
Physical Review E , 1998, 58 (5), pp.6766-6780. ⟨10.1103/PhysRevE.58.6766⟩
Article dans une revue hal-02155551 v1

Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment

Nhan-Duc Morelon , Gérald Kneller , Michel Ferrand , André Grand , Jeremy Smith et al.
The Journal of Chemical Physics, 1998, 109 (7), pp.2883-2894. ⟨10.1063/1.476879⟩
Article dans une revue hal-02155566 v1

Comment on “Atomic stress isobaric scaling for systems subjected to holonomic constraints” [J. Chem. Phys. 106 , 195 (1997)]

G. Kneller , T. Mülders
The Journal of Chemical Physics, 1998, 109 (15), pp.6508-6509. ⟨10.1063/1.477189⟩
Article dans une revue hal-02155576 v1
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Nosé-Andersen dynamics of partially rigid molecules: Coupling all degrees of freedom to heat and pressure baths

G. Kneller , T. Mülders
Physical Review E , 1997, 54 (6), pp.6825-6837. ⟨10.1103/PhysRevE.54.6825⟩
Article dans une revue hal-02155694 v1

Sedimentation of Clusters of Spheres. I. Unconstrained

Konrad Hinsen , Gérald Kneller
Journal of Molecular Modeling, 1996, 2 (9), pp.227-238. ⟨10.1007/s0089460020227⟩
Article dans une revue istex hal-02155706 v1

Sedimentation of Clusters of Spheres II. Constrained systems

Gérald Kneller , Konrad Hinsen
Journal of Molecular Modeling, 1996, 2 (9), pp.239-250. ⟨10.1007/s0089460020239⟩
Article dans une revue istex hal-02155702 v1
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Influence of constraints on the dynamics of polypeptide chains.

Konrad Hinsen , Gérald Kneller
Physical Review E , 1995, 52 (6), pp.6868-6874. ⟨10.1103/PhysRevE.52.6868⟩
Article dans une revue hal-02155715 v1

nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations

Gérald Kneller , Volker Keiner , Meinhard Kneller , Matthias Schiller
Computer Physics Communications, 1995, 91 (1-3), pp.191-214. ⟨10.1016/0010-4655(95)00048-K⟩
Article dans une revue istex hal-02155711 v1
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Generalized Euler equations for linked rigid bodies.

Gérald Kneller , Konrad Hinsen
Physical Review E , 1994, 50 (2), pp.1559-1564. ⟨10.1103/PhysRevE.50.1559⟩
Article dans une revue hal-02155721 v1

Inelastic neutron scattering from classical systems

G.R. Kneller
Molecular Physics, 1994, 83 (1), pp.63-87. ⟨10.1080/00268979400101081⟩
Article dans une revue hal-02155937 v1

Dynamics of sodium‐doped polyacetylene

A. Dianoux , G. Kneller , J. Sauvajol , J. Smith
The Journal of Chemical Physics, 1994, 101 (1), pp.634-644. ⟨10.1063/1.468119⟩
Article dans une revue hal-02155946 v1

Liquid-like Side-chain Dynamics in Myoglobin

Gérald Kneller , Jeremy Smith
Journal of Molecular Biology, 1994, 242 (3), pp.181-185. ⟨10.1006/jmbi.1994.1570⟩
Article dans une revue istex hal-02156653 v1

Combination of Neutron Scattering and Molecular Dynamics to Determine Internal Motions in Biomolecules

J. Smith , G. Kneller
Molecular Simulation, 1993, 10 (2-6), pp.363-375. ⟨10.1080/08927029308022173⟩
Article dans une revue hal-02155958 v1

Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin

Sylvie Furois-Corbin , Jeremy Smith , Gerald R Kneller
Proteins: Structure, Function, and Genetics, 1993, 16 (2), pp.141-154. ⟨10.1002/prot.340160203⟩
Article dans une revue istex hal-02156032 v1

The polarized density of states of crystalline polyacetylene. Molecular dynamics analysis and comparison with neutron scattering results

A. Dianoux , G. Kneller , J. Sauvajol , J. Smith
The Journal of Chemical Physics, 1993, 99 (7), pp.5586-5596. ⟨10.1063/1.465951⟩
Article dans une revue hal-02156035 v1

Methyl group dynamics in the crystalline alanine dipeptide: A combined computer simulation and inelastic neutron scattering analysis

G. Kneller , W. Doster , M. Settles , S. Cusack , J. Smith
The Journal of Chemical Physics, 1992, 97 (12), pp.8864-8879. ⟨10.1063/1.463361⟩
Article dans une revue hal-02156042 v1

Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations

J Garen , M.J Field , G. Kneller , M. Karplus , J Smith
Journal de Chimie Physique et de Physico-Chimie Biologique, 1991, 88, pp.2587-2596. ⟨10.1051/jcp/1991882587⟩
Article dans une revue istex hal-02156196 v1

Quaternions as a tool for the analysis of molecular systems

Gr Kneller , Gérald Kneller
Journal de Chimie Physique et de Physico-Chimie Biologique, 1991, 88, pp.2709-2715. ⟨10.1051/jcp/1991882709⟩
Article dans une revue istex hal-02156142 v1

Molecular-dynamics studies and neutron-scattering experiments on methylene chloride. II. Dynamics

Gerald R Kneller , Alfons Geiger
Molecular Physics, 1990, 70 (3), pp.465-483. ⟨10.1080/00268979000101131⟩
Article dans une revue hal-02156214 v1

Superposition of Molecular Structures using Quaternions

Gerald R Kneller
Molecular Simulation, 1990, 7 (1-2), pp.113-119. ⟨10.1080/08927029108022453⟩
Article dans une revue hal-02156153 v1

Molecular dynamics simulations of liquid water using the NCC ab initio potential

U. Niesar , G. Corongiu , E. Clementi , G. Kneller , D. Bhattacharya
The Journal of physical chemistry, 1990, 94 (20), pp.7949-7956. ⟨10.1021/j100383a037⟩
Article dans une revue istex hal-02156207 v1

Molecular dynamics studies and neutron scattering experiments on methylene chloride. I. Structure

Gerald R Kneller , Alfons Geiger
Molecular Physics, 1989, 68 (2), pp.487-498. ⟨10.1080/00268978900102311⟩
Article dans une revue hal-02156230 v1

A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations

Gerald R Kneller , Alfons Geiger
Molecular Simulation, 1989, 3 (5-6), pp.283-300. ⟨10.1080/08927028908031381⟩
Article dans une revue hal-02156222 v1

Boundary layer effects on the rate of diffusion-controlled reactions

Gerald R Kneller , U.M. Titulaer
Physica A: Statistical Mechanics and its Applications, 1985, 129 (3), pp.514-534. ⟨10.1016/0378-4371(85)90183-9⟩
Article dans une revue istex hal-02156241 v1

The covariant form of the Klein-Kramers equation and the associated moment equations

Gerald R Kneller , U.M. Titulaer
Physica A: Statistical Mechanics and its Applications, 1984, 129 (1), pp.81-94. ⟨10.1016/0378-4371(84)90022-0⟩
Article dans une revue istex hal-02156257 v1

Coupling of a BaF2 scintillator to a TMAE photocathode and a low-pressure wire chamber

D.F. Anderson , R. Bouclier , G. Charpak , S. Majewski , G. Kneller
Nuclear Instruments and Methods in Physics Research, 1983, 217 (1-2), pp.217-223. ⟨10.1016/0167-5087(83)90137-0⟩
Article dans une revue hal-02156250 v1

Multi time scale protein dynamics probed by neutron scattering

Gérald Kneller
Département de Chimie ENS Paris, Mar 2021, Paris, France
Communication dans un congrès hal-03680372 v1

Séminaire invité : Energy landscape versus trajectory interpretation of neutron scattering spectra from complex systems

Gérald Kneller
Seminar Center for Nonlinear Studies Los Alamos National Laboratory, Jun 2019, Los Alamos, Nouveau Mexique, United States
Communication dans un congrès hal-02999070 v1

Neutron spectroscopy of protein energy landscapes and dynamics, Invited talk

Gérald Kneller
Winter School Faculty for Biochemistry, Biology and Biophysics, Feb 2019, Cracovie, Poland
Communication dans un congrès hal-02999133 v1

Séminaire invité : Protein Energy Landscapes seen by Neutron Scattering

Gérald Kneller
Physics Colloquium Université du Luxembourg, Apr 2019, Luxembourg, Luxembourg
Communication dans un congrès hal-02999088 v1

Energy landscape oriented analysis of QENS spectra from proteins

Gérald Kneller
Workshop simSAS 2019, Institut Laue-Langevin, Apr 2019, Grenoble, France
Communication dans un congrès hal-02999144 v1

Energy landscape based analysis of quasielastic neutron scattering from complex systems

Gérald Kneller
Neutron Workshop on Biological and Soft Matter Science, May 2019, Shanghai, China
Communication dans un congrès hal-02999122 v1

Séminaire invité : Energy landscape based analysis of quasielastic neutron scattering from complex systems

Gérald Kneller
Jülich Center for Neutron Scattering, May 2019, Jülich, Germany
Communication dans un congrès hal-02999079 v1

Linking the short and the long time dynamics of anomalously diffusing molecules in lipid bilayers

Gérald Kneller
International Workshop on Biological Membranes « Tiny Lipids With Grand Functions », Aug 2018, Helsinski, Finland
Communication dans un congrès hal-02999158 v1

Séminaire invité : Quantum and classical anomalous diffusion from a perspective of non-equilibrium statistical mechanics

Gérald Kneller
Colloquium on Complex and Biological Systems, May 2018, Postdam, Germany
Communication dans un congrès hal-02999171 v1

New perspectives for interpreting quasielastic neutron scattering spectra

Gérald Kneller
7th Niels Bohr International Academy School on ESS Science, Jun 2018, Copenhague, Denmark
Communication dans un congrès hal-02999165 v1

Séminaire invité : Memory effects in a random walk description of protein structure ensembles

Gérald Kneller
ENS Paris, Département de Chimie, Groupe RMN, Feb 2018, Paris, France
Communication dans un congrès hal-02999096 v1

Modeling neutron scattering spectra

Gérald Kneller
JCNS Workshop 2018 « Trends and Perspectives in Neutron Instrumentation: Advanced simulation and Open Source Software in Neutron Scattering », Oct 2018, Tutzing, Germany
Communication dans un congrès hal-02999151 v1

Energy landscape picture of quasielastic neutrons scattering from proteins

Gérald Kneller
Physics and Biology of Proteins, International Institute of Physics, Jun 2017, Natal, Brazil
Communication dans un congrès hal-02999203 v1

Anomalous lateral diffusion of lipid molecules in lipid bilayers

Gérald Kneller
5th European Joint Theoretical/Experimental Meeting on Membranes, Dec 2017, Cracovie, Poland
Communication dans un congrès hal-02999175 v1

Anomalous quantum diffusion of hydrogen atoms in proteins

Gérald Kneller
30th Smoluchowski symposium, Sep 2017, Cracovie, Poland
Communication dans un congrès hal-02999192 v1

New routes to the interpretation of quasielastic neutron scattering spectra from proteins and other complex systems

Gérald Kneller
Institut Laue-Langevin, Jan 2017, Grenoble, France
Communication dans un congrès hal-03680373 v1

Anomalous lateral diffusion of lipid molecles in lipids bilayers

Gérald Kneller
5th European Joint Theoretical/Experimental Meeting on Membranes, Dec 2016, Cracovie, Poland
Communication dans un congrès hal-03010076 v1

Probing protein energy landscapes by quasielastic neutron scattering

Gérald Kneller
German Neutron Scattering Conference, Sep 2016, Kiel, Germany
Communication dans un congrès hal-03010119 v1

Simulation-based modeling of neutron scattering data, Linking neutron scattering and MD simulations

Gérald Kneller
Presentation for the MDANSE 2016 school Abington, Nov 2016, Abington, United Kingdom
Communication dans un congrès hal-03010101 v1

Dynamics of biological macromolecules

Gerald Kneller
Salvatore Magazù, Federica Migliardo. Dynamics of Biological Macromolecules by Neutron Scattering, BENTHAM SCIENCE PUBLISHERS, 2012, 978-1608053346
Chapitre d'ouvrage hal-02071825 v1