PH replica-exchange method based on discrete protonation states

Proteins: Structure, Function and Bioinformatics

Volumn 79, Issue 12, 2011, Pages 3420-3436

  Itoh, Satoru G ^a,b   Damjanović, Ana ^c,d   Brooks, Bernard R ^c  

^a National Institutes of Natural Sciences   (Japan)

^b GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^c NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^d JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

Free energy; Generalized ensemble algorithm; Molecular dynamics; Monte Carlo; PK a calculation

Indexed keywords

AMINO ACID;

AMINO ACID ANALYSIS; ARTICLE; CONTROLLED STUDY; ION EXCHANGE; IONIZATION; MOLECULAR DYNAMICS; NONHUMAN; PH; PH REPLICA EXCHANGE METHOD; PKA; PRIORITY JOURNAL; PROTON TRANSPORT; TEMPERATURE MEASUREMENT; VALIDITY;

ALGORITHMS; AMINO ACIDS; COBRA CARDIOTOXIN PROTEINS; COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; MODELS, MOLECULAR; OVOMUCIN; PROTEIN CONFORMATION; PROTEIN STRUCTURE, TERTIARY; PROTEINS; PROTONS; STATIC ELECTRICITY; TEMPERATURE;

EID: 81055155931     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.23176     Document Type: Article

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