Motivation: In many proteins, helix-helix interactions can be critical to establishing protein conformation (folding) and dynamics, as well as determining associations between pro...
Anne E. Counterman Burba, Ursula Lehnert, Eric Z. ...
We have developed atomic-scale material models capable of melting, crystallization and amorphization. These models feature molecular dynamics governed by Langevin equations of mot...
Molecular dynamics (MD) simulations are used for the study of non-thermal-equilibrium reactions that take place on the substrate surface during plasma etching processes. In MD sim...
Molecular dynamics simulations are a principal tool for studying molecular systems. Such simulations are used to investigate molecular structure, dynamics, and thermodynamical pro...
Sebastian Grottel, Guido Reina, Carsten Dachsbache...
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...