Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations-Reference-Cited by-同舟云学术

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Published:2014-08 Issue:8 Volume:54 Page:2190-2199
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Lexa Katrina W.¹,Goh Garrett B.²,Carlson Heather A.¹²

Affiliation:

1. Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, Ann Arbor, 428 Church St., Ann Arbor, Michigan 48109-1065, United States

2. Department of Chemistry, University of Michigan, Ann Arbor, 930 N. University Ave., Ann Arbor, Michigan 48109-1055, United States

Funder

Horace H. Rackham School of Graduate Studies, University of Michigan

American Foundation for Pharmaceutical Education

National Institute of General Medical Sciences

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/ci400741u

Reference39 articles.

1. Continuum electrostatic analysis of preferred solvation sites around proteins in solution

2. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

3. Simulated Annealing of Chemical Potential: A General Procedure for Locating Bound Waters. Application to the Study of the Differential Hydration Propensities of the Major and Minor Grooves of DNA

4. MCSS functionality maps for a flexible protein

5. Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53

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