A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions-Reference-Cited by-同舟云学术

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions

Published:2010-06-03 Issue:7 Volume:6 Page:2242-2251
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Cembran Alessandro¹,Payaka Apirak¹,Lin Yen-lin¹,Xie Wangshen¹,Mo Yirong¹,Song Lingchun¹,Gao Jiali¹

Affiliation:

1. Department of Chemistry, Digital Technology Center and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct1001686

Reference76 articles.

1. QM/MM Methods for Biomolecular Systems

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3. Mechanisms and Free Energies of Enzymatic Reactions

4. Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution

5. A priori computation of a solvent-enhanced SN2 reaction profile in water: the Menshutkin reaction

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