Integrated NMR, Fluorescence, and Molecular Dynamics Benchmark Study of Protein Mechanics and Hydrodynamics

Christina Möckel; Jakub Kubiak; Oliver Schillinger; Ralf Kühnemuth; Dennis Della Corte; Gunnar F. Schröder; Dieter Willbold; Birgit Strodel; Claus A. M. Seidel; Philipp Neudecker

doi:10.1021/acs.jpcb.8b08903

Integrated NMR, Fluorescence, and Molecular Dynamics Benchmark Study of Protein Mechanics and Hydrodynamics

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b08903 ◽

2018 ◽

Vol 123 (7) ◽

pp. 1453-1480 ◽

Cited By ~ 11

Author(s):

Christina Möckel ◽

Jakub Kubiak ◽

Oliver Schillinger ◽

Ralf Kühnemuth ◽

Dennis Della Corte ◽

...

Keyword(s):

Molecular Dynamics ◽

Protein Mechanics ◽

Benchmark Study

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Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine

ACS Physical Chemistry Au ◽

10.1021/acsphyschemau.1c00006 ◽

2021 ◽

Author(s):

Dong Zheng ◽

Feng Wang

Keyword(s):

Molecular Dynamics ◽

Potential Energy ◽

Potential Energy Surface ◽

Molecular Dynamics Simulations ◽

Energy Surface ◽

Free Energies ◽

Force Matching ◽

Benchmark Study ◽

Dynamics Simulations

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Computational exploration of single-protein mechanics by steered molecular dynamics

10.1063/1.4939316 ◽

2015 ◽

Cited By ~ 2

Author(s):

Marcos Sotomayor

Keyword(s):

Molecular Dynamics ◽

Steered Molecular Dynamics ◽

Protein Mechanics ◽

Single Protein ◽

Computational Exploration

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Nonequilibrium Molecular Dynamics

10.1017/9781139017848 ◽

2017 ◽

Cited By ~ 25

Author(s):

Billy D. Todd ◽

Peter J. Daivis

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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A molecular dynamics study of depolarized interaction induced light scattering in room temperature argon

Molecular Physics ◽

10.1080/00268979709482081 ◽

1997 ◽

Vol 92 (1) ◽

pp. 127-134 ◽

Cited By ~ 4

Author(s):

VICTOR TEBOUL

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Room Temperature

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Molecular dynamics of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound: an incoherent quasielastic neutron scattering investigation

Molecular Physics ◽

10.1080/00268979809482241 ◽

1998 ◽

Vol 93 (4) ◽

pp. 545-554 ◽

Cited By ~ 10

Author(s):

MATTHEW JONES ◽

FRANCOIS GUILLAUME ◽

KENNETH HARRIS ◽

ABIL ALIEV ◽

PASCALE GIRARD ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Inclusion Compound ◽

Guest Molecules ◽

Quasielastic Neutron ◽

Quasielastic Neutron Scattering

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Conformational analysis of liquid dimethyl carbonate by molecular dynamics calculations

Molecular Physics ◽

10.1080/00268979809482199 ◽

1998 ◽

Vol 93 (1) ◽

pp. 153-158 ◽

Cited By ~ 7

Author(s):

OKIMASA OKADA

Keyword(s):

Molecular Dynamics ◽

Conformational Analysis ◽

Dimethyl Carbonate ◽

Molecular Dynamics Calculations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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