Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route

Journal of Computational Chemistry

Volumn 34, Issue 18, 2013, Pages 1561-1576

  Nicolini, Paolo ^a   Frezzato, Diego ^b   Gellini, Cristina ^c   Bizzarri, Marco ^c   Chelli, Riccardo ^c,d  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b UNIVERSITY OF PADOVA   (Italy)

^c UNIVERSITY OF FLORENCE   (Italy)

^d UNIVERSITY OF FLORENCE   (Italy)

Author keywords

binding free energy; focal adhesion kinase; protein ligand complexes; steered molecular dynamics simulations

Indexed keywords

ADHESION; COMPLEXATION; COMPUTATION THEORY; ENZYMES; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS;

BINDING FREE ENERGY; FOCAL ADHESION KINASE; FREE-ENERGY CALCULATIONS; MOLECULAR DYNAMICS SIMULATIONS; NON EQUILIBRIUM TRAJECTORIES; PHYSICOCHEMICAL PROPERTY; PROTEIN-LIGAND COMPLEXES; STEERED MOLECULAR DYNAMICS SIMULATIONS;

BINDING ENERGY;

ANTINEOPLASTIC AGENT; ENZYME INHIBITOR; FOCAL ADHESION KINASE; LIGAND; PYRIMIDINE DERIVATIVE; PYRROLE DERIVATIVE; PYRROLOPYRIMIDINE;

ARTICLE; BINDING SITE; CHEMISTRY; DRUG ANTAGONISM; DRUG EFFECT; MOLECULAR DYNAMICS; STRUCTURE ACTIVITY RELATION;

ANTINEOPLASTIC AGENTS; BINDING SITES; ENZYME INHIBITORS; FOCAL ADHESION PROTEIN-TYROSINE KINASES; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PYRIMIDINES; PYRROLES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84878939602     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23286     Document Type: Article

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