2P073 MuSTAR MD : Multi-Scale Temperature Accelerated Replica exchange Molecular Dynamics(01D. Protein: Function,Poster)

Multi Scale ◽

Scale Temperature

Multi-Scale Sampling using Temperature Accelerated and Replica Exchange Molecular Dynamics

Biophysical Journal ◽

10.1016/j.bpj.2013.11.2613 ◽

2014 ◽

Vol 106 (2) ◽

pp. 461a

Author(s):

yamamori yu ◽

Akio Kitao

Keyword(s):

Molecular Dynamics ◽

Replica Exchange ◽

Multi Scale

Erratum: “MuSTAR MD: Multi-scale sampling using temperature accelerated and replica exchange molecular dynamics” [J. Chem. Phys. 139, 145105 (2013)]

The Journal of Chemical Physics ◽

10.1063/1.4844235 ◽

2013 ◽

Vol 139 (22) ◽

pp. 229902

Author(s):

Yu Yamamori ◽

Akio Kitao

Keyword(s):

Molecular Dynamics ◽

Chem Phys ◽

Replica Exchange ◽

Multi Scale

MuSTAR MD: Multi-scale sampling using temperature accelerated and replica exchange molecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.4823743 ◽

2013 ◽

Vol 139 (14) ◽

pp. 145105 ◽

Cited By ~ 21

Author(s):

Yu Yamamori ◽

Akio Kitao

Keyword(s):

Molecular Dynamics ◽

Replica Exchange ◽

Multi Scale

Faculty Opinions recommendation of Mechanism of intracellular block of the KcsA K+ channel by tetrabutylammonium: insights from X-ray crystallography, electrophysiology and replica-exchange molecular dynamics simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1048003.498039 ◽

2006 ◽

Author(s):

D Peter Tieleman

Keyword(s):

Molecular Dynamics ◽

Replica Exchange ◽

K Channel ◽

X Ray ◽

X Ray Crystallography ◽

Dynamics Simulations

Low molecular weight oligomers of amyloid peptides display β-barrel conformations: A replica exchange molecular dynamics study in explicit solvent

The Journal of Chemical Physics ◽

10.1063/1.3385470 ◽

2010 ◽

Vol 132 (16) ◽

pp. 165103 ◽

Cited By ~ 50

Author(s):

Alfonso De Simone ◽

Philippe Derreumaux

Keyword(s):

Molecular Dynamics ◽

Molecular Weight ◽

Replica Exchange ◽

Low Molecular Weight ◽

Amyloid Peptides ◽

Explicit Solvent

Solution Study of Engineered Quartz Binding Peptides Using Replica Exchange Molecular Dynamics

Biomacromolecules ◽

10.1021/bm100646z ◽

2010 ◽

Vol 11 (12) ◽

pp. 3266-3274 ◽

Cited By ~ 22

Author(s):

Rebecca Notman ◽

E. Emre Oren ◽

Candan Tamerler ◽

Mehmet Sarikaya ◽

Ram Samudrala ◽

...

Keyword(s):

Molecular Dynamics ◽

Replica Exchange ◽

Solution Study ◽

Binding Peptides

Calculation of Protein Heat Capacity from Replica-Exchange Molecular Dynamics Simulations with Different Implicit Solvent Models

The Journal of Physical Chemistry B ◽

10.1021/jp802469g ◽

2008 ◽

Vol 112 (47) ◽

pp. 15064-15073 ◽

Cited By ~ 33

Author(s):

In-Chul Yeh ◽

Michael S. Lee ◽

Mark A. Olson

Keyword(s):

Molecular Dynamics ◽

Heat Capacity ◽

Replica Exchange ◽

Implicit Solvent ◽

Solvent Models ◽

Dynamics Simulations ◽

Implicit Solvent Models

3P314 Conformational analysis of PA-glycans by replica-exchange molecular dynamics simulations(30.Miscellaneous topics,Poster,The 51st Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.53.s264_1 ◽

2013 ◽

Vol 53 (supplement1-2) ◽

pp. S264

Author(s):

Shigehisa Watanabe ◽

Suyong Re ◽

Eiro Muneyuki ◽

Yuji Sugita

Keyword(s):

Molecular Dynamics ◽

Conformational Analysis ◽

Annual Meeting ◽

Replica Exchange ◽

Biophysical Society ◽

Dynamics Simulations

Insights into the Folding and Unfolding Processes of Wild-Type and Mutated SH3 Domain by Molecular Dynamics and Replica Exchange Molecular Dynamics Simulations

PLoS ONE ◽

10.1371/journal.pone.0064886 ◽

2013 ◽

Vol 8 (5) ◽

pp. e64886 ◽

Cited By ~ 6

Author(s):

Wen-Ting Chu ◽

Ji-Long Zhang ◽

Qing-Chuan Zheng ◽

Lin Chen ◽

Hong-Xing Zhang

Keyword(s):

Molecular Dynamics ◽

Sh3 Domain ◽

Replica Exchange ◽

Wild Type ◽

Dynamics Simulations

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

Physical Chemistry Chemical Physics ◽

10.1039/c5cp06867c ◽

2016 ◽

Vol 18 (18) ◽

pp. 13052-13065 ◽

Cited By ~ 9

Author(s):

Emanuel K. Peter ◽

Joan-Emma Shea ◽

Igor V. Pivkin

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Protein Folding ◽

Kinetic Monte Carlo ◽

Replica Exchange ◽

Accelerated Simulation ◽

Explicit Solvent ◽

Exchange Algorithms

In this paper, we present a coarse replica exchange molecular dynamics (REMD) approach, based on kinetic Monte Carlo (kMC).