Premium
Improving the Q2MM method for transition state force field modeling
Author(s) -
Limé Elaine,
Norrby PerOla
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23797
Subject(s) - force field (fiction) , maxima and minima , eigenvalues and eigenvectors , molecular mechanics , curvature , statistical physics , quantum , representation (politics) , field (mathematics) , physics , potential energy , steric effects , state (computer science) , molecular dynamics , quantum mechanics , classical mechanics , mathematics , chemistry , mathematical analysis , geometry , algorithm , stereochemistry , politics , political science , pure mathematics , law
The Quantum‐to‐molecular mechanics method (Q2MM) for converting quantum mechanical transition states (TSs) to molecular mechanical minima has been modified to allow a fit to the “natural” reaction mode eigenvalue. The resulting force field gives an improved representation of the energy curvature at the TS, but can potentially give false responses to steric interactions. Ways to address this problem while staying close to the “natural” TS force field are discussed. © 2014 Wiley Periodicals, Inc.