Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential-Reference-Cited by-同舟云学术

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

Author:

Tkaczyk Sara¹²,Karwounopoulos Johannes³⁴,Schöller Andreas³⁴^ORCID,Woodcock H. Lee⁵,Langer Thierry¹^ORCID,Boresch Stefan³^ORCID,Wieder Marcus³^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, Pharmaceutical Chemistry Division, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria

2. Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, 1090 Vienna, Austria

3. Faculty of Chemistry, Institute of Computational Biological Chemistry, University of Vienna, Währingerstrasse 17, 1090 Vienna, Austria

4. Vienna Doctoral School of Chemistry (DoSChem), University of Vienna, Währingerstrasse 42, 1090 Vienna, Austria

5. Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, Florida 33620-5250, United States

Funder

Austrian Science Fund

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

Reference56 articles.

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