On the evaluation and optimization of protein X-ray structures for pKa calculations

Protein Science

Volumn 12, Issue 2, 2003, Pages 313-326

  Nielsen, Jens Erik ^a   McCammon, J Andrew ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Crystal contacts; Electrostatics; Enzymes; Molecular dynamics; PKa calculations; Structural genomics

Indexed keywords

EGG WHITE; LYSOZYME;

ACCURACY; ALGORITHM; ARTICLE; BINDING AFFINITY; CALCULATION; COMPUTER PROGRAM; CRYSTALLIZATION; ENZYME ACTIVE SITE; ENZYME MECHANISM; HEN; MOLECULAR DYNAMICS; NONHUMAN; PKA; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN STRUCTURE; PROTON TRANSPORT; STRUCTURE ANALYSIS; TECHNIQUE; X RAY ANALYSIS;

ALGORITHMS; ANIMALS; CATALYSIS; CHICKENS; CRYSTALLOGRAPHY, X-RAY; FEMALE; HYDROGEN BONDING; MODELS, MOLECULAR; MURAMIDASE; PROTEIN CONFORMATION; PROTEINS; REPRODUCIBILITY OF RESULTS; SOLUTIONS; THERMODYNAMICS;

EID: 0037305552     PISSN: 09618368     EISSN: None     Source Type: Journal    
DOI: 10.1110/ps.0229903     Document Type: Article

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