Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics-Reference-Cited by-同舟云学术

Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics

Published:2019-04-01 Issue:5 Volume:15 Page:3272-3287
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mahmoud Amr H.¹,Yang Ying¹,Lill Markus A.¹^ORCID

Affiliation:

1. Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, Purdue University, 575 Stadium Mall Drive, West Lafayette, Indiana 47906, United States

Funder

Purdue Research Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00940

Reference41 articles.

1. Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics

2. Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation

3. Full Protein Flexibility Is Essential for Proper Hot-Spot Mapping

4. Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

5. Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular Dynamics

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