Predicting new protein conformations from molecular dynamics simulation conformational landscapes and machine learning

Jin, YM; Johannissen, LO; Hay, S

Johannissen, LO; Hay, S (corresponding author), Univ Manchester, Manchester Inst Biotechnol, 131 Princess St, Manchester M1 7DN, Lancs, England.; Johannissen, LO; Hay, S (corresponding author), Univ Manchester, Dept Chem, 131 Princess St, Manchester M1 7DN, Lancs, England.

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, ; ():

Abstract

Molecular dynamics (MD) simulations are a popular method of studying protein structure and function, but are unable to reliably sample all relevant co......

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