Calculations of p Ka's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation

Journal of Physical Chemistry A

Volumn 119, Issue 21, 2015, Pages 5134-5144

  Thapa, Bishnu ^a   Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; NEGATIVE IONS; NUCLEIC ACIDS; POSITIVE IONS; REDOX REACTIONS; SOLVATION;

EXPLICIT WATER; EXPLICIT WATER MOLECULES; IMPLICIT SOLVATION MODELS; MEAN ABSOLUTE ERROR; NEUTRAL MOLECULES; NUCLEIC ACID BASIS; POLARIZABLE CONTINUUMS; REDOX POTENTIALS;

MOLECULES;

ADENINE; CATION; CYTOSINE; GUANINE; PROTON; SOLVENT; THYMINE; URACIL; WATER;

BIOLOGICAL MODEL; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; OXIDATION REDUCTION REACTION; PH;

ADENINE; CATIONS; CYTOSINE; GUANINE; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; MODELS, GENETIC; MOLECULAR STRUCTURE; OXIDATION-REDUCTION; PROTONS; SOLVENTS; THYMINE; URACIL; WATER;

EID: 84930676103     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp5088866     Document Type: Article

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