Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package-Reference-Cited by-同舟云学术

Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package

Published:2012-03-27 Issue:4 Volume:8 Page:1246-1254
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chuev Gennady N.¹²,Valiev Marat³,Fedotova Marina V.⁴

Affiliation:

1. Max Planck Institute for Mathematics in the Sciences, Inselstrasse 22, Leipzig, 04103, Germany

2. Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences, Pushchino, Moscow Region, 142290, Russia

3. William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352, United States

4. Institute of Solution Chemistry, Russian Academy of Sciences, Akademicheskaya Street, 1, 153045 Ivanovo, Russia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct2009297

Reference64 articles.

1. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

2. Generalized Born Models of Macromolecular Solvation Effects

3. Quantum Mechanical Continuum Solvation Models

4. Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry

5. Quantum‐mechanical calculations of solvation free energies. A combinedabinitiopseudopotential free‐energy perturbation approach

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