A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations-Reference-Cited by-同舟云学术

A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations

Published:1998-05-20 Issue:24 Volume:102 Page:4714-4721
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Gao Jiali¹,Amara Patricia¹,Alhambra Cristobal¹,Field Martin J.¹

Affiliation:

1. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260, and Institut de Biologie Structurale Jean-Pierre Ebel 41, Avenue des Martyrs 38027 Grenoble, Cedex 1, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp9809890

Reference31 articles.

1. Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry

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

3. A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers

Cited by 504 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. The Evolution of the Acylation Mechanism in β-Lactamase and Rapid Protein Dynamics;ACS Catalysis;2024-08-28

2. PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics;The Journal of Chemical Physics;2024-07-15

3. The Peptide Bond: Resonance Increases Bond Order and Complicates Fragmentation;ChemPhysChem;2024-06-27

4. Substrate Turnover Dynamics Guide Ketol-Acid Reductoisomerase Redesign for Increased Specific Activity;ACS Catalysis;2024-06-26

5. The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications;The Journal of Chemical Physics;2024-06-17