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The SAMPL6 SAMPLing Challenge: Assessing the Reliability and Efficiency of Binding Free Energy Calculations.

Andrea Rizzi, Travis Jensen,David R. Slochower,Matteo Aldeghi,Vytautas Gapsys,Dimitris Ntekoumes,Stefano Bosisio,Michail Papadourakis,Niel M. Henriksen,Bert L. de Groot,Zoe Cournia,Alex Dickson,Julien Michel,Michael K. Gilson,Michael R. Shirts,David L. Mobley,John D. Chodera

Journal of Computer-Aided Molecular Design（2020）

Cited 92|Views68
Key words
SAMPL6,Host–guest,Binding affinity,Free energy calculations,Cucurbit[8]uril,Octa-acid,Sampling
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