Generalized gradient-augmented harmonic Fourier beads method with multiple atomic and/or center-of-mass positional restraints

Journal of Chemical Physics

Volumn 127, Issue 12, 2007, Pages

  Khavrutskii, Ilja V ^a   McCammon, J Andrew ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; GRADIENT METHODS; HARMONIC ANALYSIS; LIGANDS; LIPIDS; POTENTIAL ENERGY;

HARMONIC FOURIER BEADS; HYDROPHOBIC NANOTUBES; PATH OPTIMIZATION;

MOLECULAR DYNAMICS;

CARBON; CARBON NANOTUBE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; GAS; HYDROPHOBICITY; MOLECULAR WEIGHT; STATISTICAL MODEL; SURFACE PROPERTY; TEMPERATURE; THERMODYNAMICS;

CARBON; COMPUTER SIMULATION; GASES; HYDROPHOBICITY; MODELS, CHEMICAL; MODELS, STATISTICAL; MOLECULAR CONFORMATION; MOLECULAR WEIGHT; NANOTUBES, CARBON; SURFACE PROPERTIES; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 34848825092     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2771172     Document Type: Article

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