Method for Including the Dynamic Fluctuations of a Protein in Computer-Aided Drug Design
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چکیده
منابع مشابه
Method for Including the Dynamic Fluctuations of a Protein in Computer-Aided Drug Design
We have recently presented a new pharmacophore design method that allows for the incorporation of the inherent flexibility of a target active site. The flexibility of the enzymatic system is described by collecting many conformations of the uncomplexed protein; this ensemble of conformational states can come from a molecular dynamics (MD) simulation, multiple crystal structures, or many NMR str...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 1999
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp991997z