Theoretical study of the mechanism of protein arginine deiminase 4 (PAD4) inhibition by F-amidine

Journal of Molecular Graphics and Modelling

Volumn 55, Issue , 2014, Pages 25-32

  Li, Dongmei ^a   Liu, Cui ^a   Lin, Jianping ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

ONIOM; PAD4; Protonation state; QM MM; Transition state

Indexed keywords

ADDITION REACTIONS; ARGININE; DISEASES; PROTEINS; PROTONS;

ONIOM; PAD4; PROTONATION STATE; QM/MM; TRANSITION STATE;

PROTONATION;

AMIDINE; F AMIDINE; HYDROGEN; HYDROLASE INHIBITOR; PROTEIN ARGININE DEIMINASE; PROTEIN ARGININE DEIMINASE 4; PROTON; SULFIDE; UNCLASSIFIED DRUG; F-AMIDINE; FLUORINATED HYDROCARBON; HYDROLASE; PEPTIDYLARGININE DEIMINASE TYPE IV;

ARTICLE; COVALENT BOND; CRYSTAL STRUCTURE; DRUG MECHANISM; ENZYME INHIBITION; HYDROGEN BOND; MOLECULAR DYNAMICS; NUCLEOPHILICITY; PROTON TRANSPORT; ANTAGONISTS AND INHIBITORS; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME ACTIVE SITE; METABOLISM; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

AMIDINES; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; HYDROCARBONS, FLUORINATED; HYDROLASES; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84912000646     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2014.10.014     Document Type: Article

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