Literature DB >> 25223725

Beyond QM/MM: fragment quantum mechanical methods.

Jiali Gao1, John Z H Zhang, Kendall N Houk.   

Abstract

Year:  2014        PMID： 25223725     DOI： 10.1021/ar500293u

Source DB:  PubMed          Journal:  Acc Chem Res        ISSN： 0001-4842            Impact factor:   22.384


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  3 in total

1.  Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.

Authors:  J Gao
Journal:  Methods Enzymol       Date:  2016-07-22       Impact factor: 1.600

2.  Multipolar Ewald methods, 2: applications using a quantum mechanical force field.

Authors:  Timothy J Giese; Maria T Panteva; Haoyuan Chen; Darrin M York
Journal:  J Chem Theory Comput       Date:  2015-02-10       Impact factor: 6.006

3.  Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution.

Authors:  Meiyi Liu; Katelyn N Youmans; Jiali Gao
Journal:  Molecules       Date:  2018-10-15       Impact factor: 4.411
  3 in total

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