Molecular Recognition in a Diverse Set of Protein–Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations-Reference-Cited by-同舟云学术

Molecular Recognition in a Diverse Set of Protein–Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations

Published:2013-10-08 Issue:10 Volume:53 Page:2659-2670
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wang Bo¹,Li Liwei¹,Hurley Thomas D.¹,Meroueh Samy O.¹

Affiliation:

1. Indiana University Department of Biochemistry and Molecular Biology, ‡Center for Computational Biology and Bioinformatics, §Department of Chemistry and Chemical Biology (IUPUI), ∥Stark Neurosciences Research Institute, Indiana University School of Medicine, 535 Barnhill Drive, Indianapolis, Indiana 46202, United States

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci400312v

Reference41 articles.

1. Docking to Erlotinib Off-Targets Leads to Inhibitors of Lung Cancer Cell Proliferation with Suitable in Vitro Pharmacokinetics

2. Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors

3. Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson–Boltzmann and linear interaction energy approximations

4. The Importance of a Critical Protonation State and the Fate of the Catalytic Steps in Class A β-Lactamases and Penicillin-binding Proteins

5. Simulations of the Estrogen Receptor Ligand-Binding Domain: Affinity of Natural Ligands and Xenoestrogens

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