Enhanced sampling method for free energy calculation and large scale conformational changeA method of directly computing the partition function (or the corresponding free energy) and accelerating configurational sampling is developed....
Low-mass molecular dynamics simulation: a simple and generic technique to enhance configurational sampling ... The results demonstrate that low-mass MD simulation is a simple and generic technique to enhance configurational sampling....
Configurational sampling of noncovalent (atmospheric) molecular clusters : sulfuric acid and guanidineWe studied the configurational sampling of noncovalently bonded molecular clusters relevant to the atmosphere....
Low-mass molecular dynamics simulation for configurational sampling enhancement: more evidence and theoretical explanation ...(Δt=1.00fssmt) and a temperature of ≤340K using uniformly reduced atomic masses by tenfold offers better configurational sampling than standard-mass NTP MD simulations at the same time step....