Predicting Binding Free Energies: Frontiers and Benchmarks

Annual Review of Biophysics

Volumn 46, Issue , 2017, Pages 531-558

  Mobley, David L ^a   Gilson, Michael K ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

Author keywords

Alchemical; Benchmark; Binding affinity; Binding free energy; Biomolecular interactions; Molecular simulation

Indexed keywords

CARBOXYLIC ACID; CUCURBITURIL; ETHYLBENZENE; LIGAND; LYSOZYME; METHYL GROUP; MONOMER; OCTA ACID; UNCLASSIFIED DRUG; BRIDGED COMPOUND; CUCURBIT(7)URIL; IMIDAZOLE DERIVATIVE; PROTEIN; PROTEIN BINDING;

BINDING AFFINITY; BINDING SITE; CHEMICAL COMPOSITION; DRUG DEVELOPMENT; ENERGY; FORCE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MONTE CARLO METHOD; PREDICTION; PRIORITY JOURNAL; PROTEIN INTERACTION; REVIEW; SOFTWARE; THERMODYNAMICS; BENCHMARKING; CHEMISTRY; COMPUTER SIMULATION; MOLECULAR MODEL; PROCEDURES;

BENCHMARKING; BRIDGED-RING COMPOUNDS; COMPUTER SIMULATION; DRUG DISCOVERY; IMIDAZOLES; LIGANDS; MODELS, MOLECULAR; MURAMIDASE; PROTEIN BINDING; PROTEINS; SOFTWARE; THERMODYNAMICS;

EID: 85019659499     PISSN: 1936122X     EISSN: 19361238     Source Type: Book Series    
DOI: 10.1146/annurev-biophys-070816-033654     Document Type: Review

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