Molecular free energy optimization on a computational graph

Free energy is arguably the most important property of molecular systems. Despite great progress in both its efficient estimation by scoring functions/potentials and more rigorous computation based on extensive sampling, we remain far from accurately predicting and manipulating biomolecular structur...

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Bibliographic Details

Published in:	RSC advances Vol. 11; no. 21; pp. 12929 - 12937
Main Authors:	Cao, Xiaoyong, Tian, Pu
Format:	Journal Article
Language:	English
Published:	England Royal Society of Chemistry 06.04.2021 The Royal Society of Chemistry
Subjects:	Artificial intelligence Chemistry Energy theory Free energy Gibbs free energy infrastructure Iterative methods Optimization protein structure Sampling Solvation solvation energy
ISSN:	2046-2069, 2046-2069
Online Access:	Get full text
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