Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect-Reference-Cited by-同舟云学术

Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect

Published:2019-01-10 Issue:5 Volume:123 Page:1139-1148
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Jia Xiangyu¹²^ORCID,Li Pengfei³

Affiliation:

1. NYU Shanghai, 1555 Century Avenue, Shanghai 200122, China

2. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200127, China

3. State Key Laboratory of Precision Spectroscopy and Department of Physics and Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062, China

Funder

Science and Technology Commission of Shanghai Municipality

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.8b10479

Reference73 articles.

1. Free energy calculations: Applications to chemical and biochemical phenomena

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3. Development and testing of a general amber force field

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5. Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes

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