Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions-Reference-Cited by-同舟云学术

Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions

Published:2008-06-28 Issue:8 Volume:4 Page:1237-1248
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lu Zhenyu¹,Zhang Yingkai¹

Affiliation:

1. Department of Chemistry, New York University, New York 10003

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct800116e

Reference100 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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4. Quantum–classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase

5. How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

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