Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data

Journal of Computational Chemistry

Volumn 30, Issue 14, 2009, Pages 2297-2304

  Shyu, Conrad ^a   Marty Ytreberg, F ^a  

^a UNIVERSITY OF IDAHO   (United States)

Author keywords

Chebyshev nodes; Free energy differences; Molecular dynamics; Polynomial regression; Thermodynamic integration

Indexed keywords

ACCURACY AND PRECISION; ANALYTICAL SOLUTIONS; CHEBYSHEV; CHEBYSHEV NODES; DATA POINTS; FREE ENERGY DIFFERENCES; FREE-ENERGY DIFFERENCE; POLYNOMIAL REGRESSION; TEST SYSTEMS; THERMODYNAMIC INTEGRATION;

INTEGRATION; MOLECULAR DYNAMICS; POLYNOMIALS; REGRESSION ANALYSIS; THERMODYNAMICS; UNCERTAINTY ANALYSIS;

FREE ENERGY;

ARTICLE; COMPUTER PROGRAM; COMPUTER SIMULATION; FACTUAL DATABASE; REGRESSION ANALYSIS; THERMODYNAMICS;

COMPUTER SIMULATION; DATABASES, FACTUAL; REGRESSION ANALYSIS; SOFTWARE; THERMODYNAMICS;

EID: 70349466388     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21231     Document Type: Article

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