Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models-Reference-Cited by-同舟云学术

Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models

Author:

Gilabert Joan F.¹^ORCID,Gracia Carmona Oriol¹,Hogner Anders²,Guallar Victor¹³^ORCID

Affiliation:

1. Barcelona Supercomputing Center, Jordi Girona 29, E-08034 Barcelona, Spain

2. Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

3. ICREA, Passeig Lluís Companys 23, E-08010 Barcelona, Spain

Funder

Ministerio de Ciencia, Innovaci?n y Universidades

Ministerio de Econom?a y Competitividad

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

Reference51 articles.

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