Testing and validation of the Automated Topology Builder (ATB) version 2.0: Prediction of hydration free enthalpies

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 3, 2014, Pages 221-233

  Koziara, Katarzyna B ^a   Stroet, Martin ^a   Malde, Alpeshkumar K ^a   Mark, Alan E ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

Automated topology builder; GROMOS; Hydration free enthalpy; Molecular dynamics; SAMPL4; Thermodynamic integration

Indexed keywords

AUTOMATION; ENTHALPY; ERRORS; HYDRATION; INTEGRATION; INTEGRATION TESTING; MEAN SQUARE ERROR; MOLECULAR DYNAMICS; MOLECULES;

AUTOMATED FORCES; AUTOMATED TOPOLOGY BUILDER; FORCEFIELDS; FREE ENTHALPY; FULLY AUTOMATED; GROMOS; HYDRATION FREE ENTHALPY; ROOT MEAN SQUARE ERRORS; SAMPL4; THERMODYNAMIC INTEGRATION;

TOPOLOGY;

ARTICLE; AUTOMATED TOPOLOGY BUILDER; CALCULATION; CLINICAL DATA REPOSITORY; ENTHALPY; FORCE; HYDRATION; MOLECULE; PARAMETERS; PREDICTION; PRIORITY JOURNAL; ALGORITHM; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; THERMODYNAMICS;

DRUG; WATER;

ALGORITHMS; COMPUTER SIMULATION; MODELS, CHEMICAL; PHARMACEUTICAL PREPARATIONS; THERMODYNAMICS; WATER;

EID: 84899933010     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9713-7     Document Type: Article

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