Molecular dynamics simulations are known to run for many days or weeks before completion. In this paper we explore the use of GPUs to accelerate a LennardJones-based molecular dyn...
John Paul Walters, Vidyananth Balu, Vipin Chaudhar...
Abstract. Research domains that deal with complex molecular systems often employ computer-based thermodynamics simulations to study molecular interactions and investigate phenomena...
Sidharth Thakur, Syamal Tallury, Melissa A. Pasqui...
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....
Background: We have developed the program PERMOL for semi-automated homology modeling of proteins. It is based on restrained molecular dynamics using a simulated annealing protoco...