Ion Channels
Facilitated Transport
Non-gated Ion Channels
Non-gated Ion Channels
Fast Reactions
Facilitated Diffusion
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1Center for Theoretical Biological Physics, Department of Chemistry and Biochemistry, Howard Hughes Medical Institute, Department of Pharmacology, University of California at San Diego, La Jolla, CA 92093-0365, USA. jmccammon@ucsd.edu.
Predicting protein ligand binding and reactivity is challenging due to dynamic protein site occlusion. This review covers computational methods, including protein-centric and full dynamical simulations, and their biological implications.
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