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BMCBI
2011
12 years 11 months ago
2011
Background: The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of intera...
JCPHY
2011
12 years 7 months ago
2011
The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task. The rate limiting step in ...
JCC
2002
13 years 4 months ago
2002
: 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...
CPHYSICS
2008
13 years 4 months ago
2008
A scalable parallel algorithm has been designed to perform multimillion-atom molecular dynamics (MD) simulations, in which first principlesbased reactive force fields (ReaxFF) des...
APVIS
2011
2011
Loose capacity-constrained representatives for the qualitative visual analysis in molecular dynamics
12 years 4 months ago
Molecular dynamics is a widely used simulation technique to investigate material properties and structural changes under external forces. The availability of more powerful cluster...