The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning

Nature Communications

Volumn 6, Issue , 2015, Pages

  Decherchi, Sergio ^a,b   Berteotti, Anna ^a   Bottegoni, Giovanni ^a   Rocchia, Walter ^a   Cavalli, Andrea ^a,c  

^a ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^b BiKi Technologies Srl   (Italy)

^c UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DADME; FORODESINE; PURINE NUCLEOSIDE PHOSPHORYLASE; TRANSITION ELEMENT; UNCLASSIFIED DRUG; DADME-IMMUCILLIN H; LIGAND; PROTEIN BINDING; PYRIMIDINONE DERIVATIVE; PYRROLIDINE DERIVATIVE;

ALGORITHM; AMINO ACID; BIOACTIVITY; DRUG DEVELOPMENT; ENZYME ACTIVITY; EXPERIMENTAL STUDY; LIGAND; MOLECULAR ANALYSIS; NUCLEIC ACID; SIMULATION; THERMODYNAMICS;

ALGORITHM; ARTICLE; BINDING KINETICS; DRUG BINDING SITE; DRUG MECHANISM; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENERGY; LIGAND BINDING; MACHINE LEARNING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; SIMULATION; THERMODYNAMICS; CHEMISTRY; CLUSTER ANALYSIS; HUMAN; KINETICS; METABOLISM; PROTEIN MULTIMERIZATION; TIME FACTOR;

ALGORITHMS; CLUSTER ANALYSIS; HUMANS; KINETICS; LIGANDS; MACHINE LEARNING; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN MULTIMERIZATION; PURINE-NUCLEOSIDE PHOSPHORYLASE; PYRIMIDINONES; PYRROLIDINES; THERMODYNAMICS; TIME FACTORS;

EID: 84923096526     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms7155     Document Type: Article

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