Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 4, 2014, Pages 443-454

  Hsiao, Ya Wen ^a   Söderhjelm, Pär ^b  

^a ASTRAZENECA R AND D   (Sweden)

^b CHEMICAL CENTER   (Sweden)

Author keywords

Binding affinity; CGENFF; Funnel metadynamics; GAFF; NAMD

Indexed keywords

BINDING ENERGY; DECISION MAKING; FORECASTING; FREE ENERGY; INVESTMENTS; MACROMOLECULES; MOLECULAR DYNAMICS;

BINDING AFFINITIES; BINDING FREE ENERGY; CGENFF; DECISIONS MAKINGS; FUNNEL METADYNAMIC; GAFF; HOST:GUEST; METADYNAMICS; NAMD; PHARMACEUTICAL INDUSTRY;

LIGANDS;

ARTICLE; BINDING AFFINITY; COMPUTER PREDICTION; COMPUTER SIMULATION; DRUG BINDING SITE; DRUG CONFORMATION; DRUG INDUSTRY; ENERGY; FUNNEL METADYNAMICS; LIGAND BINDING; MACROMOLECULE; MOLECULAR DYNAMICS; PRIORITY JOURNAL; STATISTICAL ANALYSIS; STATISTICAL ASSESSMENT OF MODELING OF PROTEINS AND LIGANDS 4; BINDING SITE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; THERMODYNAMICS;

BRIDGED COMPOUND; CUCURBIT(7)URIL; IMIDAZOLE DERIVATIVE; LIGAND;

BINDING SITES; BRIDGED COMPOUNDS; IMIDAZOLES; LIGANDS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 84902793534     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9724-4     Document Type: Article

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