On-the-path random walk sampling for efficient optimization of minimum free-energy path.
A sampling method is proposed for the efficient acquisition of minimum free-energy path (MFEP). Here, the MFEP optimization is realized based on the sampling via single on-the-path random walk simulation. The present strategy naturally ensures the on-the-path structural continuity so that the MFEP optimization can be simplified and its efficiency can be improved as well.
Chen
Mengen
M
Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306, USA.
Yang
Wei
W
D002827:Chorismic Acid / Q000737:chemistry*; D003198:Computer Simulation; D003509:Cyclohexanecarboxylic Acids / Q000737:chemistry*; D053138:Cyclohexenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics
D003509:Cyclohexanecarboxylic Acids; D053138:Cyclohexenes; D002827:Chorismic Acid; C005550:prephenic acid