PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies-Reference-Cited by-同舟云学术

PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies

Published:2019-10-07 Issue:11 Volume:15 Page:6243-6253
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gilabert Joan F.¹^ORCID,Grebner Christoph²,Soler Daniel³,Lecina Daniel¹,Municoy Martí¹,Gracia Carmona Oriol¹,Soliva Robert³,Packer Martin J.⁴,Hughes Samantha J.⁴,Tyrchan Christian²,Hogner Anders²,Guallar Victor¹⁵^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 431 50, Sweden

3. Nostrum Biodiscovery, Jordi Girona 29, Nexus II D128, 08034 Barcelona, Spain

4. Chemistry, R&D Oncology, AstraZeneca, Cambridge CB4 0QA, United Kingdom

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

Funder

Ministerio de Econom?a y Competitividad

Centre for Industrial Technological Development

Fundaci?n Marcelino Bot?n

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link