Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites

Document Type

Article

Subject Area(s)

Engineering, Chemical Engineering, Computational Engineering, Other Chemical Engineering

Rights

© Journal of Chemical Theory and Computation, 2014, ACS Publications.

Pezeshki, S., Davis, C., Heyden, A., Lin, H. (2014). Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites. Journal of Chemical Theory and Computation, 10(11), 4765–4776.

http://dx.doi.org/10.1021/ct500553x

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