Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures-Reference-Cited by-同舟云学术

Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures

Author:

Beuming Thijs¹^ORCID,Martín Helena²,Díaz-Rovira Anna M.³,Díaz Lucía²^ORCID,Guallar Victor²³⁴,Ray Soumya S.⁵

Affiliation:

1. Latham Biopharm Group, 101 Main Street, Suite 1400, Cambridge, Massachusetts 02142, United States

2. NOSTRUM BIODISCOVERY S.L., E-08029 Barcelona, Spain

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

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

5. RA Capital, 200 Berkeley Street, Boston Massachusetts 02116, United States

Funder

Ministerio de Ciencia e Innovaci?n

RA Capital

Publisher

American Chemical Society (ACS)

Subject

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

Link

Reference40 articles.

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