Calculating pK a values for substituted phenols and hydration energies for other compounds with the first-order fuzzy-border continuum solvation model

Journal of Computational Chemistry

Volumn 33, Issue 30, 2012, Pages 2388-2399

  Sharma, Ity ^a   Kaminski, George A ^a  

^a Life Science and Bioengineering Center   (United States)

Author keywords

continuum solvation model; generalized born; hydration energies; pK a calculations; Poisson Boltzmann

Indexed keywords

ACIDITY CONSTANTS; AVERAGE ERRORS; CONTINUUM SOLVATION MODELS; CONTINUUM SOLVENTS; EXPERIMENTAL VALUES; EXPLICIT SOLVENTS; FIRST-ORDER; FIRST-ORDER APPROXIMATIONS; GENERALIZED BORN; GRID POINTS; HETEROCYCLES; HYDRATION ENERGIES; MANY-BODY EFFECT; NUMERICAL TREATMENTS; OXYGEN ATOM; POISSON-BOLTZMANN; SOLVATION ENERGY; SOLVATION MODELS; SOLVATION PARAMETERS; SOLVENT POLARIZATION; SUBSTITUTED PHENOL;

ACETYLENE; AMIDES; CARBOXYLATION; ETHERS; HYDRATION; KETONES; OLEFINS; ORGANIC COMPOUNDS; PARAFFINS; PHENOLS; POLARIZATION; SOLVENTS;

SOLVATION;

ACID; ALCOHOL DERIVATIVE; ALKANE; ALKENE; ALKYNE; AMIDE; AMINE; ETHER DERIVATIVE; HETEROCYCLIC COMPOUND; KETONE; PHENOL DERIVATIVE; SOLVENT; SULFIDE; THIOL DERIVATIVE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; MOLECULAR DYNAMICS; PH; SOLUBILITY; STATIC ELECTRICITY; THERMODYNAMICS;

ACIDS; ALCOHOLS; ALKANES; ALKENES; ALKYNES; AMIDES; AMINES; ETHERS; HETEROCYCLIC COMPOUNDS; HYDROGEN-ION CONCENTRATION; KETONES; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; PHENOLS; SOLUBILITY; SOLVENTS; STATIC ELECTRICITY; SULFHYDRYL COMPOUNDS; SULFIDES; THERMODYNAMICS; WATER;

EID: 84867582645     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23074     Document Type: Article

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