title: On-the-path random walk sampling for efficient optimization of minimum free-energy path.
abstract: 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.
authors.affiliation: Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306, USA.
authors.forename: Mengen
authors.initials: M
authors.lastname: Chen
authors.forename: Wei
authors.initials: W
authors.lastname: Yang
mesh_terms: 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
chemical_list: D003509:Cyclohexanecarboxylic Acids; D053138:Cyclohexenes; D002827:Chorismic Acid; C005550:prephenic acid