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A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH 3 Cl + Cl − exchange reaction and gas phase protonation of polyethers
Author(s) -
Singh U. Chandra,
Kollman Peter A.
Publication year - 1986
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.540070604
Subject(s) - ab initio , molecular dynamics , maxima and minima , quantum , protonation , ab initio quantum chemistry methods , computational chemistry , chemistry , aqueous solution , chemical physics , physics , molecule , ion , quantum mechanics , organic chemistry , mathematics , mathematical analysis
We present an approach to couple ab initio quantum mechanical geometry optimiuzations with molecular mechanical optimizations, with the added capability to carry out molecular dynamics simulations of the systems to earch for new local minima. The approach is applied to the aqueous solution CH 3 Cl + Cl − exchange reaction and the gas phase protonation of polyethers.