Developing hybrid approaches to predict pK a values of ionizable groups

Proteins: Structure, Function and Bioinformatics

Volumn 79, Issue 12, 2011, Pages 3389-3399

  Witham, Shawn ^a   Talley, Kemper ^a   Wang, Lin ^a   Zhang, Zhe ^a   Sarkar, Subhra ^b   Gao, Daquan ^a   Yang, Wei ^c   Alexov, Emil ^a  

^a CLEMSON UNIVERSITY   (United States)

^b Clemson University   (United States)

^c FLORIDA STATE UNIVERSITY   (United States)

Author keywords

Conformational changes; Electrostatics; Homology modeling; MD simulations; PKa calculations

Indexed keywords

ARGININE; ASPARTIC ACID; GLUTAMIC ACID; LYSINE; NUCLEASE; STAPHYLOCOCCUS NUCLEASE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; DIELECTRIC CONSTANT; IONIZATION; MOLECULAR DYNAMICS; MULTICONFORMATION CONTINUUM ELECTROSTATICS; PH; PKA; PREDICTIVE VALUE; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN STRUCTURE; SIMULATION; STATIC ELECTRICITY; TITRIMETRY;

AMINO ACIDS; BACTERIAL PROTEINS; COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; MICROCOCCAL NUCLEASE; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN CONFORMATION; PROTEIN STRUCTURE, TERTIARY; PROTONS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 81055156295     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.23097     Document Type: Article

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