Computational characterization of how the VX nerve agent binds human serum paraoxonase 1

Journal of Molecular Modeling

Volumn 17, Issue 1, 2011, Pages 97-109

  Fairchild, Steven Z ^d   Peterson, Matthew W ^a   Hamza, Adel ^b   Zhan, Chang Guo ^b   Cerasoli, Douglas M ^c   Chang, Wenling E ^a  

^a MITRE CORPORATION   (United States)

^b University of Kentucky   (United States)

^c US ARMY MEDICAL RESEARCH INSTITUTE OF CHEMICAL DEFENSE   (United States)

^d NONE

Author keywords

Binding; Homology model; HuPON1; Solvated interaction energy; Steered molecular dynamics; VX

Indexed keywords

ARYLDIALKYLPHOSPHATASE 1; CALCIUM ION; CHEMICAL WARFARE AGENT; HYDROLASE; UNCLASSIFIED DRUG; VX NERVE AGENT;

ARTICLE; COMPUTATIONAL FLUID DYNAMICS; HYDROLYSIS KINETICS; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NUCLEOTIDE SEQUENCE; PKA; PRIORITY JOURNAL; PROTEIN TERTIARY STRUCTURE;

ARYLDIALKYLPHOSPHATASE; CATALYTIC DOMAIN; CHEMICAL WARFARE AGENTS; COMPUTATIONAL BIOLOGY; HUMANS; HYDROLYSIS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; ORGANOTHIOPHOSPHORUS COMPOUNDS; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; SUBSTRATE SPECIFICITY;

EID: 78651467538     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0693-9     Document Type: Article

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