Computational (MP2 and DFT) modeling of the substrate/inhibitor Interaction with the LDH active pocket In the gas phase and aqueous solution: blmolecular charged (pyruvate/oxamate-guanidinium cation) and neutral adducts (pyruvic/oxamic acids-guanidine)

Journal of Physical Organic Chemistry

Volumn 22, Issue 1, 2009, Pages 77-88

  Raczyńska, Ewa D ^a,b   Makowski, Mariusz ^a   Kallmann, Magorzata ^a   Duczmal, Kinga ^a  

^a WARSAW UNIVERSITY OF LIFE SCIENCES   (Poland)

^b UNIVERSITY OF GDA SK   (Poland)

Author keywords

DFT; Formation constants; Gas phase; Modeling substrate inhibitor LDH interactions; Molecular dynamics; MP2; PCM; Umbrella sampling; Water

Indexed keywords

ACIDS; AMINO ACIDS; BINDING ENERGY; CARBOXYLATION; DYNAMICS; GAS DYNAMICS; HYSTERESIS MOTORS; IONIZATION OF LIQUIDS; MOLECULAR DYNAMICS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; PULSE CODE MODULATION;

DFT; FORMATION CONSTANTS; GAS PHASE; MODELING SUBSTRATE/INHIBITOR-LDH INTERACTIONS; MP2; PCM; UMBRELLA-SAMPLING; WATER;

GASES;

EID: 59349104465     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1430     Document Type: Article

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