Ligand Affinities Estimated by Quantum Chemical Calculations
نویسندگان
چکیده
منابع مشابه
Ligand Affinities Estimated by Quantum Chemical Calculations.
We present quantum chemical estimates of ligand-binding affinities performed, for the first time, at a level of theory for which there is a hope that dispersion and polarization effects are properly accounted for (MP2/cc-pVTZ) and at the same time effects of solvation, entropy, and sampling are included. We have studied the binding of seven biotin analogues to the avidin tetramer. The calculati...
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Quantum-chemical calculations were used to investigate molecular and electronic properties of porphyrin and subporphyrin. Their basicities were estimated in ground and excited states. It was found that multiple proton nitrogen lone-pair coordination plays an important role in acid/base properties of the studied molecules. Lone pair-lone pair interactions in didehydroporphyrin and energetic stab...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2010
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct9006986