: Molecular dynamics simulation based on discrete event simulation (DMD) is emerging as an alternative to time-step driven molecular dynamics (MD). DMD uses simplified discretized ...
In this article we explore techniques to detect and visualize features in data from molecular dynamics (MD) simulations. Although the techniques proposed are general, we focus on ...
John Wilkins, Kaden Hazzard, Raghu Machiraju, Same...
The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins and other biological macromolecules could in principle provide answers to some of the ...
David E. Shaw, Martin M. Deneroff, Ron O. Dror, Je...
Abstract: Molecular dynamics simulations of the RN24 peptide, which includes a diverse set of structurally heterogeneous states, are carried out in explicit solvent. Two approaches...
Luca Monticelli, Eric J. Sorin, D. Peter Tieleman,...
—We present a method for using programmable graphics hardware to solve a variety of boundary value problems. The time-evolution of such problems is frequently governed by partial...