A semiempirical approach to ligand-binding affinities: Dependence on the hamiltonian and corrections

Journal of Computational Chemistry

Volumn 33, Issue 12, 2012, Pages 1179-1189

  Mikulskis, Paulius ^a   Genheden, Samuel ^a   Wichmann, Karin ^a   Ryde, Ulf ^b  

^a LUND UNIVERSITY   (Sweden)

^b COSMOlogic GmbH and CoKG ^*  (Germany)

Author keywords

Continuum solvation; Dispersion; Hydrogen bond corrections; Ligand binding; MM PBSA; Semiempirical calculations

Indexed keywords

CONDUCTOR LIKE SCREENING MODELS; DISPERSION CORRECTION; FACTOR XA; GENERALIZED BORN; HYDROGEN-BOND CORRECTIONS; LIGAND BINDING; MM/PBSA; QUANTUM MECHANICAL; SEMI-EMPIRICAL; SEMI-EMPIRICAL APPROACH; SEMI-EMPIRICAL CALCULATION; TEST CASE; TIME CONSUMPTION;

BINDING ENERGY; DISPERSION (WAVES); DISPERSIONS; HYDROGEN; LIGANDS; PHENOLS; SOLVATION;

HAMILTONIANS;

AVIDIN; BIOTIN; BLOOD CLOTTING FACTOR 10A; BLOOD CLOTTING FACTOR 10A INHIBITOR; FERRITIN; LIGAND; PHENOL DERIVATIVE; PROTEIN; PROTEIN BINDING;

ANALOGS AND DERIVATIVES; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

AVIDIN; BIOTIN; FACTOR XA; FACTOR XA INHIBITORS; FERRITINS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PHENOLS; PROTEIN BINDING; PROTEINS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84860835748     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22949     Document Type: Article

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