Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal "Alchemical" path, and practical solutions

Journal of Computational Chemistry

Volumn 25, Issue 7, 2004, Pages 985-993

  Blondel, Arnaud ^a  

^a INSTITUT PASTEUR   (France)

Author keywords

Alchemical path; Fluctuations; Free energy calculation; Prediction variance; Statistical physics

Indexed keywords

AMINO ACIDS; CHEMICAL BONDS; COMPUTER SIMULATION; FREE ENERGY; MATHEMATICAL MODELS; POLYNOMIALS; PROBABILITY; PROTEINS; THERMODYNAMICS;

ALCHEMICAL PATH; FLUCTUATIONS; FREE ENERGY CALCULATIONS; PREDICTION VARIANCE;

BIOCHEMISTRY;

EID: 2342648012     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20025     Document Type: Article

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