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» Molecular Dynamics Simulation and Visualization
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97
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DAGSTUHL
2011
13 years 11 months ago
Salient Frame Detection for Molecular Dynamics Simulations
Saliency-based analysis can be applied to time-varying 3D datasets purpose of summarization, abstraction, and motion analysis. As the sizes of time-varying datasets continue to gro...
Youngmin Kim, Robert Patro, Cheuk Yiu Ip, Dianne P...
105
Voted
IPPS
1999
IEEE
15 years 3 months ago
Large Scale Simulation of Parallel Molecular Dynamics
This paper aims to describe the implementation of TAKAKAW, an efficient parallel application for the simulation of molecular dynamics designed to handle large proteins in biology....
Pierre-Eric Bernard, Thierry Gautier, Denis Trystr...
91
Voted
RECOMB
2009
Springer
16 years 7 days ago
An Online Approach for Mining Collective Behaviors from Molecular Dynamics Simulations
Collective behavior involving distally separate regions in a protein is known to widely affect its function. In this paper, we present an online approach to study and characterize ...
Arvind Ramanathan, Pratul K. Agarwal, Maria Kurnik...
98
Voted
JCC
2002
94views more  JCC 2002»
14 years 11 months ago
Modern protein force fields behave comparably in molecular dynamics simulations
: Several molecular dynamics simulations were performed on three proteins--bovine apo-calbindin D9K, human interleukin-4 R88Q mutant, and domain IIA of bacillus subtilis glucose pe...
Daniel J. Price, Charles L. Brooks III
102
Voted
JCC
2011
87views more  JCC 2011»
14 years 6 months ago
Determining equilibrium constants for dimerization reactions from molecular dynamics simulations
Abstract: With today’s available computer power, free energy calculations from equilibrium molecular dynamics simulations “via counting” become feasible for an increasing num...
Djurre H. De Jong, Lars V. Schäfer, Alex H. D...