Enhanced sampling methods for molecular dynamics simulations
J Hénin, T Lelièvre, MR Shirts, O Valsson… - ar** a molecular dynamics force field for both folded and disordered protein states
Molecular dynamics (MD) simulation is a valuable tool for characterizing the structural
dynamics of folded proteins and should be similarly applicable to disordered proteins and …
dynamics of folded proteins and should be similarly applicable to disordered proteins and …
Enhanced sampling in molecular dynamics
Although molecular dynamics simulations have become a useful tool in essentially all fields
of chemistry, condensed matter physics, materials science, and biology, there is still a large …
of chemistry, condensed matter physics, materials science, and biology, there is still a large …
[HTML][HTML] Best practices for alchemical free energy calculations [article v1. 0]
Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …
associated with the transfer of molecules from one environment to another. The hallmark of …
RNA structural dynamics as captured by molecular simulations: a comprehensive overview
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …
pluripotent chemical species in molecular biology, and its functions are intimately linked to …