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Volumn 135, Issue 2, 2011, Pages

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors

(6) Riniker, Sereina a Christ, Clara D b Hansen, Niels a Mark, Alan E c Nair, Pramod C c Van Gunsteren, Wilfred F a

a ETH ZURICH (Switzerland)

b BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG (Germany)

c UNIVERSITY OF QUEENSLAND (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING FREE ENERGY; BINDING POCKETS; COMPUTATIONALLY EFFICIENT; ENERGY METHOD; FREE-ENERGY DIFFERENCE; MONTE CARLO SIMULATION; REFERENCE STATE; RELATIVE BINDING; TETRAHYDROISOQUINOLINES; THERMODYNAMIC INTEGRATION;

COMPUTER SIMULATION; FREE ENERGY; FUNCTIONAL GROUPS; LIGANDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; THERMODYNAMICS;

BINDING ENERGY;

ENZYME INHIBITOR; PHENYLETHANOLAMINE N METHYLTRANSFERASE;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; DRUG ANTAGONISM; HUMAN; METABOLISM; PROTEIN BINDING; THERMODYNAMICS;

ALGORITHMS; BINDING SITES; ENZYME INHIBITORS; HUMANS; MODELS, MOLECULAR; PHENYLETHANOLAMINE N-METHYLTRANSFERASE; PROTEIN BINDING; THERMODYNAMICS;

EID: 79960512874 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3604534 Document Type: Article

Times cited : (51)

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