Comparison of free‐energy methods using a tripeptide‐water model system-Reference-Cited by-同舟云学术

Comparison of free‐energy methods using a tripeptide‐water model system

Published:2018-10-02 Issue:26 Volume:39 Page:2226-2242
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Maurer Manuela¹,Hansen Niels²,Oostenbrink Chris¹^ORCID

Affiliation:

1. Department of Material Sciences and Process EngineeringInstitute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences Muthgasse 18, A‐1190, Vienna Austria

2. Department of Energy‐, Process‐ and Bio‐Engineering, University of StuttgartInstitute of Thermodynamics and Thermal Process Engineering Pfaffenwaldring 9, 70569, Stuttgart Germany

Funder

FWF

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25537

Reference46 articles.

1. Perspective: Alchemical free energy calculations for drug discovery

2. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

3. The Role of Water Molecules in Computational Drug Design

4. Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding

5. Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors

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