Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer-Aided Drug Design
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چکیده
منابع مشابه
Accounting for receptor flexibility and enhanced sampling methods in computer-aided drug design.
Protein flexibility plays a major role in biomolecular recognition. In many cases, it is not obvious how molecular structure will change upon association with other molecules. In proteins, these changes can be major, with large deviations in overall backbone structure, or they can be more subtle as in a side-chain rotation. Either way the algorithms that predict the favorability of biomolecular...
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ژورنال
عنوان ژورنال: Chemical Biology & Drug Design
سال: 2012
ISSN: 1747-0277
DOI: 10.1111/cbdd.12051