Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations

Journal of Computational Chemistry

Volumn 31, Issue 1, 2010, Pages 204-216

  Shaytan, Alexey K ^a   Ivanov, Victor A ^a   Shaltan, Konstantin V ^a   Khokhlov, Alexei R ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Adsorption; Amino acids; Free energy profiles; Molecular dynamics simulations; Water vapor interface

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION FREE ENERGY; BENNETT ACCEPTANCE RATIO; BULK VALUE; CONSTRAINT FORCES; DESOLVATION BARRIERS; EXPERIMENTAL OBSERVATION; FORCE FIELD REFINEMENT; HIGH PRECISION; HYDRATION FREE ENERGIES; INTERMOLECULAR FORCES; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NEUTRAL COMPOUNDS; POTENTIAL OF MEAN FORCE; POTENTIAL PARAMETERS; RIGOROUS APPROACH; SIDE CHAINS; SIMULATION ARTIFACTS; SOLVATION FREE ENERGIES; SOLVENT-SOLUTE INTERACTIONS; SURFACE INFLUENCES; WATER MODELS; WATER SURFACE; WATER/VAPOR INTERFACE; WILKINSON;

ADSORPTION; AMINATION; AMINES; AMINO ACIDS; CHEMICAL BONDS; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULES; ORGANIC ACIDS; SIMULATORS; SOLVATION;

WATER VAPOR;

AMINO ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; THERMODYNAMICS; WATER VAPOR;

AMINO ACIDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; STEAM; THERMODYNAMICS;

EID: 72449146885     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21267     Document Type: Article

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