scholarly journals Rapid Exploration of Configuration Space with Diffusion-Map-Directed Molecular Dynamics

2013 ◽  
Vol 117 (42) ◽  
pp. 12769-12776 ◽  
Author(s):  
Wenwei Zheng ◽  
Mary A. Rohrdanz ◽  
Cecilia Clementi
Keyword(s):  
Molecular Dynamics ◽  
Configuration Space ◽  
Diffusion Map

Fast recovery of free energy landscapes via diffusion-map-directed molecular dynamics

2014 ◽  
Vol 16 (36) ◽  
pp. 19181-19191 ◽  
Author(s):  
Jordane Preto ◽  
Cecilia Clementi
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Adaptive Sampling ◽  
Energy Landscapes ◽  
Fast Recovery ◽  
Sampling Algorithm ◽  
Diffusion Map ◽  
Macromolecular Systems ◽  
Free Energy Landscapes

An adaptive sampling algorithm is proposed to rapidly reconstruct free-energy landscapes of macromolecular systems.

Sign in / Sign up

Export Citation Format

Share Document