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

Author(s)

Soroosh Pezeshki
Christal Davis
Andreas Heyden, University of South Carolina - ColumbiaFollow
Hai Lin

Document Type

Article

Subject Area(s)

Engineering, Chemical Engineering, Computational Engineering, Other Chemical Engineering

Publication Info

Postprint version. Published in Journal of Chemical Theory and Computation, Volume 10, Issue 11, 2014, pages 4765-4776.

© 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

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