Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field
Author:
Affiliation:
1. REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
Funder
Fundação para a Ciência e a Tecnologia
European Regional Development Fund
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct500346y
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1. The Many Roles of Computation in Drug Discovery
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