Accelerating the Calculation of Protein–Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective Variables-Reference-Cited by-同舟云学术

Accelerating the Calculation of Protein–Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective Variables

Published:2018-12-11 Issue:1 Volume:15 Page:743-750
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Brotzakis Z. Faidon¹²^ORCID,Limongelli Vittorio³⁴^ORCID,Parrinello Michele¹²⁵

Affiliation:

1. Department of Chemistry and Applied Bioscience, ETH Zürich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland

2. Institute of Computational Science, Universitá della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland

3. Faculty of Biomedical Sciences, Institute of Computational Science—Center for Computational Medicine in Cardiology, Universitá della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland

4. Department of Pharmacy, University of Naples “Federico II”, via D. Montesano 49, I-80131 Naples, Italy

5. Instituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

European Cooperation in Science and Technology

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00934

Reference60 articles.

1. The Many Roles of Computation in Drug Discovery

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