Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems-Reference-Cited by-同舟云学术

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Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems

Published:2014-07-23 Issue:24 Volume:35 Page:1778-1788
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Pezeshki Soroosh¹,Lin Hai¹

Affiliation:

1. Chemistry Department; CB 194, University of Colorado Denver; PO Box 173364 Denver Colorado 80217

Funder

National Science Foundation

Extreme Science and Engineering Discovery Environment

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23685/fullpdf

Reference102 articles.

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

2. 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

3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

4. Quantum mechanical calculations on biological systems

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1. Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations;The Journal of Chemical Physics;2024-04-01

2. UniversalQM/MMapproaches for general nanoscale applications;WIREs Computational Molecular Science;2023-02

3. Synthesis, spectroscopic characterizations, single crystal X-ray analysis, DFT calculations, in vitro biological evaluation and in silico evaluation studies of thiosemicarbazones based 1,3,4-thiadiazoles;Journal of Molecular Structure;2023-02

4. Classical Molecular Dynamics Simulations of Biomolecules;Computer Simulations in Molecular Biology;2023

5. Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution;ACS Physical Chemistry Au;2022-11-23

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