Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes-Reference-Cited by-同舟云学术

Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes

Published:2015-07-02 Issue:7 Volume:11 Page:3333-3345
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mishra Sushil K.¹,Calabró Gaetano²,Loeffler Hannes H.³,Michel Julien²,Koča Jaroslav¹

Affiliation:

1. Central European Institute of Technology (CEITEC) and National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice-5, 625 00 Brno, Czech Republic

2. EaStCHEM School of Chemistry, Joseph Black Building, King’s Buildings, Edinburgh EH9 3JJ, United Kingdom

3. Scientific Computing Department, STFC Daresbury, Warrington, WA4 4AD, United Kingdom

Funder

European Regional Development Fund

European Research Council

Czech Science Foundation

Ministry of Education, Youth and Sports

European Social Fund

Royal Society

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00159

Reference77 articles.

1. Free energy calculations of protein–ligand interactions

2. Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies

3. Rigorous Free Energy Calculations in Structure-Based Drug Design

4. Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor Complex

5. Free energy calculations: Applications to chemical and biochemical phenomena

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