Cluster Hydration Model for Binding Energy Calculations of Protein−Ligand Complexes-Reference-Cited by-同舟云学术

Cluster Hydration Model for Binding Energy Calculations of Protein−Ligand Complexes

Published:2008-12-31 Issue:3 Volume:113 Page:809-817
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Murata Katsumi¹,Fedorov Dmitri G.¹,Nakanishi Isao¹,Kitaura Kazuo¹

Affiliation:

1. Department of Theoretical Drug Design, Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto, 606-8501 Japan, and National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, 305-8568 Japan

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/jp805007f

Reference36 articles.

1. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

2. Computational Alchemy

3. A method for fast energy estimation and visualization of protein-ligand interaction

4. The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

5. A preference-based free-energy parameterization of enzyme-inhibitor binding. Applications to HIV-1-protease inhibitor design

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