Soft-core potentials in thermodynamic integration: Comparing one-and two-step transformations

Journal of Computational Chemistry

Volumn 32, Issue 15, 2011, Pages 3253-3263

  Steinbrecher, Thomas ^a   Joung, Insuk ^b   Case, David A ^b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

free energy calculation; free energy of salvation; molecular dynamics; numerical algorithms; separation shifted scaling; soft core potentials; thermodynamic integration

Indexed keywords

COULOMB POTENTIAL; ENERGY ESTIMATES; FREE ENERGY CURVE; FREE-ENERGY CALCULATIONS; LENNARD JONES; NUMERICAL ALGORITHMS; NUMERICAL INTEGRATIONS; PAIRWISE INTERACTION; POTENTIAL FUNCTION; RECOMMENDED VALUES; SMALL MOLECULES; SOFT-CORE POTENTIALS; SOLVATION FREE ENERGIES; THERMODYNAMIC INTEGRATION; THERMODYNAMIC QUANTITIES; TWO PARAMETER;

ALGORITHMS; COMPUTER SIMULATION; DYNAMICS; ELECTRIC FIELDS; INTEGRATION; MOLECULAR DYNAMICS; SEPARATION; THERMODYNAMICS; VAN DER WAALS FORCES;

FREE ENERGY;

ARTICLE; CHEMICAL MODEL; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; PROCEDURES; THERMODYNAMICS;

HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; METHODS; MODELS, CHEMICAL; MODELS, MOLECULAR; THERMODYNAMICS;

EID: 80053211021     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21909     Document Type: Article

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