Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics

The free energy calculations of complex chemical and biological systems with molecular dynamics (MD) are inefficient due to multiple local minima separated by high-energy barriers. The minima can be escaped using an enhanced sampling method such as metadynamics, which apply bias (i.e., importance sa...

Celý popis

Podrobná bibliografia

Vydané v:	Journal of chemical theory and computation Ročník 13; číslo 6; s. 2489
Hlavní autori:	Galvelis, Raimondas, Sugita, Yuji
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 13.06.2017
Predmet:	Molecular Dynamics Simulation Neural Networks (Computer) Thermodynamics
ISSN:	1549-9626, 1549-9626
On-line prístup:	Zistit podrobnosti o prístupe
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!