Driven metadynamics: Reconstructing equilibrium free energies from driven adaptive-bias simulations

Journal of Physical Chemistry Letters

Volumn 4, Issue 11, 2013, Pages 1882-1887

  Moradi, Mahmoud ^a   Tajkhorshid, Emad ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

enhanced sampling; free energy calculation; isomerization; molecular dynamics; polyproline

Indexed keywords

ISOMERIZATION; ISOMERS; MOLECULAR DYNAMICS; REACTION KINETICS;

ASYMPTOTIC CONVERGENCE; ENERGY RECONSTRUCTION; ENHANCED SAMPLINGS; EQUILIBRIUM FREE ENERGY; FREE-ENERGY CALCULATIONS; ISOMERIZATION REACTION; POLY PROLINES; STEERED MOLECULAR DYNAMICS;

FREE ENERGY;

EID: 84879208564     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz400816x     Document Type: Article

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