Gerald Kneller

126
Documents

Publications

28
11
5
5
5
4
4
4
3
3
3
3
3
3
3
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

Publications

Simulation and generalized Langevin equation study of lipid subdiffusion in biomembrane phases

Sheeba Malik , Gérald Kneller , Micholas Dean Smith , Jeremy Smith

Biophysical Journal, In press, 124 (23), pp.4345-4355. ⟨10.1016/j.bpj.2025.10.033⟩

Article dans une revue hal-05386054v1
Deposit thumbnail

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-04481004v1

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-04383690v1

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-03613283v1

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-03523804v1
Deposit thumbnail

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-03927973v1

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-04188415v1

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-03335655v1

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-02935410v1

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-02154052v1
Deposit thumbnail

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-02117662v1

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-02156638v1

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-02394152v1

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-01966150v1
Deposit thumbnail

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-01990351v1

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-01966151v1

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-01656448v1

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-02154066v1

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-01407912v1

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-01170680v1

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-02072308v1

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-02072278v1

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-02072279v1

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-01179255v1

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-01180893v1

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-02070748v1

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-01528424v1
Deposit thumbnail

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-01582670v1

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-00721865v1

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-00726225v1

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-00817098v1

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-00751382v1

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-00726260v1

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-00720598v1

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-00602439v1

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-00614940v1

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-00720633v1

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-00720549v1

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-00688787v1

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-00593171v1

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-00529350v1

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-00522464v1
Deposit thumbnail

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-00531141v1

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-00522467v1

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 für Physikalische Chemie, 2009, 223 (9), pp.957-978. ⟨10.1524/zpch.2009.6063⟩

Article dans une revue hal-00521840v1

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-00522408v1
Deposit thumbnail

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-01378837v1

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-00283234v1

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-00176279v1

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-00518138v1

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-00408024v1

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-00518913v1

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-00283232v1

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-00188115v1

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-00159577v1

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-00166737v1
Deposit thumbnail

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-00388010v1

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-00088869v1

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-00110254v1

Simulations moléculaires et leur analyse

G.R. Kneller

Journal de Physique IV Proceedings, 2005, 130, pp.155-178

Article dans une revue hal-00088724v1

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-00088606v1

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-00088607v1

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-00088530v1

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-00113062v1

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-00015422v1

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-02154080v1

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-00087705v1

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-02154086v1

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-00114769v1
Deposit thumbnail

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-02155426v1

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-02155436v1
Deposit thumbnail

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-02155461v1

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-02155521v1

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-02155486v1

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-02155531v1

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-02155466v1

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-02155493v1

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-00164882v1

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-02155539v1
Deposit thumbnail

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-02155551v1

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-02155566v1

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-02155576v1
Deposit thumbnail

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-02155694v1

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-02155706v1

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-02155702v1
Deposit thumbnail

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-02155715v1

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-02155711v1
Deposit thumbnail

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-02155721v1

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-02155946v1

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-02155937v1

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-02156653v1

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-02155958v1

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-02156032v1

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-02156035v1

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-02156042v1

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-02156196v1

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-02156142v1

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-02156214v1

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-02156207v1

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-02156153v1

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-02156230v1

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-02156222v1

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-02156241v1

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-02156257v1

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-02156250v1

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-03680372v1

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-02999070v1

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-02999088v1

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-02999133v1

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-02999079v1

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-02999144v1

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-02999122v1

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-02999158v1

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-02999165v1

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-02999096v1

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-02999171v1

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-02999151v1

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-02999203v1

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-02999175v1

Anomalous quantum diffusion of hydrogen atoms in proteins

Gérald Kneller

30th Smoluchowski symposium, Sep 2017, Cracovie, Poland

Communication dans un congrès hal-02999192v1

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-03680373v1

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-03010076v1

Probing protein energy landscapes by quasielastic neutron scattering

Gérald Kneller

German Neutron Scattering Conference, Sep 2016, Kiel, Germany

Communication dans un congrès hal-03010119v1

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-03010101v1

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-02071825v1