Molecular motions in drug design: The coming age of the metadynamics method

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 5, 2011, Pages 395-402

  Biarnés, Xevi ^a   Bongarzone, Salvatore ^a   Vargiu, Attilio Vittorio ^b,c   Carloni, Paolo ^a,d   Ruggerone, Paolo ^a,c  

^a SISSA   (Italy)

^b IOM CNR LABORATORIO TASC   (Italy)

^c UNIVERSITY OF CAGLIARI   (Italy)

^d RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

DNA minor groove; Docking; Metadynamics; Prion Protein

Indexed keywords

BINDING ENERGY; BIOINFORMATICS; BIOMOLECULES; COMPUTATIONAL CHEMISTRY; FREE ENERGY; LIGANDS; NEURODEGENERATIVE DISEASES; PROTEINS;

COMPUTATIONAL APPROACH; DNA MINOR GROOVE; DOCKING; DRUG DESIGN; ENERGY METHOD; LIGAND BINDING; METADYNAMICS; MINOR GROOVES; MOLECULAR MOTIONS; PRION PROTEIN;

MOLECULAR DYNAMICS;

ANTHRAMYCIN; DISTAMYCIN A; PRION PROTEIN;

ANALYTIC METHOD; ARTICLE; COMPUTER AIDED DESIGN; DEGENERATIVE DISEASE; DRUG DESIGN; ENERGY TRANSFER; INFORMATION PROCESSING; METADYNAMICS; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; PRIORITY JOURNAL; PROTEIN DNA BINDING; PROTEIN INTERACTION;

EID: 80051674975     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9415-3     Document Type: Article

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