Efficient Sampling of High-Dimensional Free-Energy Landscapes with Parallel Bias Metadynamics

Metadynamics accelerates sampling of molecular dynamics while reconstructing thermodynamic properties of selected descriptors of the system. Its main practical difficulty originates from the compromise between keeping the number of descriptors small for efficiently exploring their multidimensional f...

Celý popis

Podrobná bibliografia

Vydané v:	Journal of chemical theory and computation Ročník 11; číslo 11; s. 5062
Hlavní autori:	Pfaendtner, Jim, Bonomi, Massimiliano
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 10.11.2015
Predmet:	Algorithms Models, Biological Molecular Dynamics Simulation Thermodynamics Tryptophan - chemistry
ISSN:	1549-9626, 1549-9626
On-line prístup:	Zistit podrobnosti o prístupe
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!