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...

Celý popis

Uložené v:

Podrobná bibliografia
Vydané v:	RSC advances Ročník 11; číslo 21; s. 12929 - 12937
Hlavní autori:	Cao, Xiaoyong, Tian, Pu
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	England Royal Society of Chemistry 06.04.2021 The Royal Society of Chemistry
Predmet:	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
On-line prístup:	Získať plný text
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!

Buďte prvý, kto okomentuje tento záznam!