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

Sat, 01 Jan 2022 00:00:00 +0100

Thijs Beuming , Helena Martín , Anna M. Díaz-Rovira , Lucía Díaz , Victor Guallar, Soumya S. Ray:
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures. J. Chem. Inf. Model. 62(18): 4351-4360 (2022)