Kneller, Gerald R.: search on Z-Library

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1

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:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 901 KB

english, 2012

2

Communication: Consistent picture of lateral subdiffusion in lipid bilayers: Molecular dynamics simulation and exact results

Kneller, Gerald R., Baczynski, Krzysztof, Pasenkiewicz-Gierula, Marta

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 911 KB

english, 2011

3

Projection Methods for the Analysis of Complex Motions in Macromolecules

Hinsen, Konrad, Kneller, Gerald R.

Journal:

Molecular Simulation

Year:

2000

Language:

english

File:

PDF, 943 KB

english, 2000

4

Communication: Probing anomalous diffusion in frequency space

Stachura, Sławomir, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.69 MB

english, 2015

5

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

Morelon, Nhan-Duc, Kneller, Gerald R., Ferrand, Michel, Grand, André, Smith, Jeremy C., Bée, Marc

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 480 KB

english, 1998

6

Evaluation of Experimental Transection and Partial Excision of the Caudal Cruciate Ligament in Dogs

JOSEPH HARARI, L. JOHNSON, LARRY E. STEIN, STEPHEN K. KNELLER, GERALD PIJANOWSKI

Journal:

Veterinary Surgery

Year:

1987

Language:

english

File:

PDF, 528 KB

english, 1987

7

AIP Conference Proceedings [AIP Neutrons and numerical methods - Grenoble (France) (Deceember, 1998)] - Analysis of low-frequency motions in proteins by computer simulation and neutron scattering

Kneller, Gerald R., Hinsen, Konrad

Year:

1999

Language:

english

File:

PDF, 500 KB

english, 1999

8

Protein secondary-structure description with a coarse-grained model

Kneller, Gerald R., Hinsen, Konrad

Journal:

Acta Crystallographica Section D Biological Crystallography

Year:

2015

Language:

english

File:

PDF, 2.47 MB

english, 2015

9

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

Sylvie Furois-Corbin, Jeremy C. Smith, Dr. Gerald R. Kneller

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1993

Language:

english

File:

PDF, 1.07 MB

english, 1993

10

Simulation studies of structural changes and relaxation processes in lysozyme under pressure

Véronique Hamon, Paolo Calligari, Konrad Hinsen, Gerald R. Kneller

Journal:

Journal of Non-Crystalline Solids

Year:

2006

Language:

english

File:

PDF, 648 KB

english, 2006

11

Molecular dynamics studies and neutron scattering experiments on methylene chloride

Kneller, Gerald R., Geiger, Alfons

Journal:

Molecular Physics

Year:

1989

Language:

english

File:

PDF, 623 KB

english, 1989

12

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 381 KB

english, 2016

13

Franck–Condon picture of incoherent neutron scattering

Kneller, Gerald R.

Journal:

Proceedings of the National Academy of Sciences

Year:

2018

Language:

english

File:

PDF, 876 KB

english, 2018

14

Model-free simulation approach to molecular diffusion tensors

Chevrot, Guillaume, Hinsen, Konrad, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 948 KB

english, 2013

15

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, Alessio Bocedi

Journal:

Biophysical Chemistry

Year:

2009

Language:

english

File:

PDF, 680 KB

english, 2009

16

Generalized Euler equations for linked rigid bodies

Kneller, Gerald R., Hinsen, Konrad

Journal:

Physical Review E

Year:

1994

File:

PDF, 774 KB

1994

17

Influence of pressure on the slow and fast fractional relaxation dynamics in lysozyme: A simulation study

Calandrini, Vania, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 885 KB

english, 2008

18

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

Saouessi, Melek, Peters, Judith, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.00 MB

2019

19

Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering

Peters, Judith, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 643 KB

english, 2013

20

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

Kneller, Gerald R., Chevrot, Guillaume

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 521 KB

english, 2012

21

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

Hinsen, Konrad, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 948 KB

english, 2016

22

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

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 581 KB

english, 2011

23

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

Kneller, Gerald R.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.09 MB

english, 2005

24

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

Kneller, Gerald R., Calandrini, Vania

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 231 KB

english, 2007

25

Protein dynamics from a NMR perspective: Networks of coupled rotators and fractional Brownian dynamics

Calandrini, Vania, Abergel, Daniel, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 416 KB

english, 2008

26

Weak self-similarity of the MittagâLeffler relaxation function

Kneller, Gerald R, Saouessi, Melek

Journal:

Journal of Physics A Mathematical and Theoretical

Year:

2020

File:

PDF, 510 KB

2020

27

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

Chevrot, Guillaume, Calligari, Paolo, Hinsen, Konrad, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 603 KB

english, 2011

28

Molecular-dynamics studies and neutron-scattering experiments on methylene chloride

Kneller, Gerald R., Geiger, Alfons

Journal:

Molecular Physics

Year:

1990

Language:

english

File:

PDF, 837 KB

english, 1990

29

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

Saouessi, Melek, Peters, Judith, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.62 MB

english, 2019

30

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

Kneller, Gerald R., Hinsen, Konrad

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 485 KB

english, 2009

31

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

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 98 KB

english, 2007

32

Liquid-like Side-chain Dynamics in Myoglobin

Gerald R. Kneller, Jeremy C. Smith

Journal:

Journal of Molecular Biology

Year:

1994

File:

PDF, 294 KB

1994

33

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

Stachura, Sławomir, Kneller, Gerald R.

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 228 KB

english, 2014

34

General framework for constraints in molecular dynamics simulations

Kneller, Gerald R.

Journal:

Molecular Physics

Year:

2017

Language:

english

File:

PDF, 647 KB

english, 2017

35

Boundary layer effects on the rate of diffusion-controlled reactions

Gerald R. Kneller, U.M. Titulaer

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

1985

Language:

english

File:

PDF, 1.11 MB

english, 1985

36

Preface

Gerald Kneller, Alfons Geiger

Journal:

Journal of Molecular Liquids

Year:

2000

Language:

english

File:

PDF, 62 KB

english, 2000

37

ScrewFit : combining localization and description of protein secondary structure

Calligari, Paolo A., Kneller, Gerald R.

Journal:

Acta Crystallographica Section D Biological Crystallography

Year:

2012

Language:

english

File:

PDF, 952 KB

english, 2012

38

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

Calligari, Paolo A., Calandrini, Vania, Ollivier, Jacques, Artero, Jean-Baptiste, Härtlein, Michael, Johnson, Mark, Kneller, Gerald R.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 5.33 MB

english, 2015

39

Comment on “Fast determination of the optimal rotational matrix for macromolecular superpositions” [J. Comp. Chem. 31, 1561 (2010)]

Gerald R. Kneller

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 54 KB

english, 2011

40

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

Gerald R. Kneller, Volker Keiner, Meinhard Kneller, Matthias Schiller

Journal:

Computer Physics Communications

Year:

1995

Language:

english

File:

PDF, 1.23 MB

english, 1995

41

Harmonicity in slow protein dynamics

Konrad Hinsen, Andrei-Jose Petrescu, Serge Dellerue, Marie-Claire Bellissent-Funel, Gerald R. Kneller

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 296 KB

english, 2000

42

Communication: A scaling approach to anomalous diffusion

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 433 KB

english, 2014

43

Inelastic neutron scattering from damped collective vibrations of macromolecules

Gerald R. Kneller

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 230 KB

english, 2000

44

Linear prediction of force time series to accelerate molecular dynamics simulations

Branislav Brutovsky, Gerald R. Kneller

Journal:

Computer Physics Communications

Year:

2005

Language:

english

File:

PDF, 131 KB

english, 2005

45

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

Hinsen, Konrad, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 395 KB

english, 1999

46

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

Horváth, Denis, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 502 KB

english, 2009

47

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

Kneller, Gerald R.

Journal:

Proceedings of the National Academy of Sciences

Year:

2019

File:

PDF, 503 KB

2019

48

Solvent effects in the slow dynamics of proteins

Konrad Hinsen, Gerald R. Kneller

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2008

Language:

english

File:

PDF, 374 KB

english, 2008

49

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

Kneller, Gerald R., Geiger, Alfons

Journal:

Molecular Simulation

Year:

1989

Language:

english

File:

PDF, 749 KB

english, 1989

50

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

Kneller, Gerald R., Hinsen, Konrad, Calligari, Paolo

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 701 KB

english, 2012

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