Theoretical calculations of homoconjugation equilibrium constants in systems modeling acid-base interactions in side chains of biomolecules using the potential of mean force

Journal of Computational Chemistry

Volumn 26, Issue 3, 2005, Pages 235-242

  Makowska, Joanna ^a   Makowski, Mariusz ^a,b   Liwo, Adam ^a   Chmurzyński, Lech ^a  

^a UNIVERSITY OF GDA SK   (Poland)

^b Department of Obstetrics Gynecology   (United States)

Author keywords

Acid base equilibria; Homoconjugation; Potential of mean force; Umbrella sampling

Indexed keywords

ACID-BASE EQUILIBRIA; HOMOCONJUGATION; POTENTIAL OF MEAN FORCE; UMBRELLA SAMPLING;

ACETIC ACID; ACETONITRILE; COMPUTER SIMULATION; FORCE MEASUREMENT; HYDROGEN BONDS; MACROMOLECULES; MOLECULAR DYNAMICS; NUMERICAL METHODS; OPTIMIZATION; POSITIVE IONS; REACTION KINETICS;

STRUCTURE (COMPOSITION);

ANION; CATION; PROTEIN; SOLVENT;

ACID BASE BALANCE; ARTICLE; CHEMICAL MODEL; CHEMISTRY; HYDROGEN BOND; POTENTIOMETRY;

ACID-BASE EQUILIBRIUM; ANIONS; CATIONS; HYDROGEN BONDING; MODELS, CHEMICAL; POTENTIOMETRY; PROTEINS; SOLVENTS;

EID: 13444267704     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20166     Document Type: Article

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