Computational scheme for pH-dependent binding free energy calculation with explicit solvent

Protein Science

Volumn 25, Issue 1, 2016, Pages 231-243

  Lee, Juyong ^a   Miller, Benjamin T ^a   Brooks, Bernard R ^a  

^a NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

Author keywords

absolute binding free energy calculation; Bennett acceptance ratio; binding affinity; constant pH simulation; EDS HREM; host guest system; pH dependence

Indexed keywords

BENZIMIDAZOLE; BENZIMIDAZOLE DERIVATIVE; BRIDGED COMPOUND; CUCURBIT(7)URIL; IMIDAZOLE DERIVATIVE; SOLVENT;

ACCURACY; ARTICLE; BINDING AFFINITY; BINDING FREE ENERGY CALCULATION; CALCULATION; COMPLEX FORMATION; ENERGY; PH; PRIORITY JOURNAL; PROTON TRANSPORT; BINDING SITE; CHEMISTRY; MOLECULAR DYNAMICS; THERMODYNAMICS;

BENZIMIDAZOLES; BINDING SITES; BRIDGED-RING COMPOUNDS; HYDROGEN-ION CONCENTRATION; IMIDAZOLES; MOLECULAR DYNAMICS SIMULATION; SOLVENTS; THERMODYNAMICS;

EID: 84959188154     PISSN: 09618368     EISSN: 1469896X     Source Type: Journal    
DOI: 10.1002/pro.2755     Document Type: Article

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