Toward accurate prediction of pK a values for internal protein residues: The importance of conformational relaxation and desolvation energy

Proteins: Structure, Function and Bioinformatics

Volumn 79, Issue 12, 2011, Pages 3364-3373

  Wallace, Jason A ^a   Wang, Yuhang ^a   Shi, Chuanyin ^a   Pastoor, Kevin J ^a   Nguyen, Bao Linh ^a   Xia, Kai ^a   Shen, Jana K ^a  

^a UNIVERSITY OF OKLAHOMA   (United States)

Author keywords

Implicit solvent model; Molecular dynamics; pK a values; Poisson Boltmann; Protein dynamics; Protein electrostatics; Protein mutations

Indexed keywords

NUCLEASE; PROTEIN;

ACCURACY; ARTICLE; CONTINUOUS CONSTANT PH MOLECULAR DYNAMICS; CONTROLLED STUDY; MEASUREMENT ERROR; MOLECULAR DYNAMICS; PKA; PREDICTION; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STABILITY; CHEMICAL MODEL; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; GENETICS; METABOLISM; METHODOLOGY; MUTATION; PH; PROTEIN TERTIARY STRUCTURE; STATIC ELECTRICITY; STATISTICS; THERMODYNAMICS;

COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN CONFORMATION; PROTEIN STRUCTURE, TERTIARY; PROTEINS; STATIC ELECTRICITY; STATISTICS AS TOPIC; THERMODYNAMICS;

EID: 81055157084     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.23080     Document Type: Article

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