Molecular flexibility and protonation influence recognition, binding, and their functional consequences in drug action. This talk will describe recent advances for treating these factors in computer-aided drug discovery. Sampling slow confomational changes, calculating free energies, and including the effects of protonation state changes will be considered. More infomation related to this work can be found at the website http://mccammon.ucsd.edu/

Computer-aided drug discovery: Dealing with flexibility and protonation

251st National Meeting (2016)

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