Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA
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چکیده
منابع مشابه
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA
We present free energy estimates of nine 3-amidinobenzyl-1H-indole-2-carboxamide inhibitors of factor Xa. Using alchemical thermodynamic integration (TI) calculations, we estimate the difference in binding free energies with high accuracy and precision, except for mutations involving one of the amidinobenzyl rings. Crystal studies show that the inhibitors may bind in two distinct conformations,...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2011
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci100458f