An algorithm to find minimum free-energy paths using umbrella integration

Journal of Chemical Physics

Volumn 137, Issue 3, 2012, Pages

  Bohner, Matthias U ^a   Kästner, Johannes ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DIPEPTIDES; FREE ENERGY SURFACE; IN-VACUUM; LARGE SYSTEM; REACTION COORDINATES; SADDLE POINT; TRANSITION STATE; UMBRELLA SAMPLING;

AMINO ACIDS; ENERGY BARRIERS; REACTION KINETICS;

FREE ENERGY;

ALANYLALANINE; DIPEPTIDE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; THERMODYNAMICS;

ALGORITHMS; DIPEPTIDES; MODELS, MOLECULAR; THERMODYNAMICS;

EID: 84864221473     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4736317     Document Type: Article

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