Abstract
We describe the development and implementation of a quasi-equilibrium hydration shell model of biomolecular solvation with adaptive boundaries. Applying the model to microsecond-long molecular dynamics simulations of several protein systems of varying complexity, we find that the model simulation results are of comparable quality to those obtained from simulations of fully solvated systems, but at a reduced computational cost. We discuss the dominant sources of error in the model and outline directions for future improvements.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1866-1881 |
| Number of pages | 16 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 16 |
| Issue number | 3 |
| DOIs | |
| State | Published - Mar 10 2020 |
| Externally published | Yes |
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry
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Ovchinnikov, V., Conti, S., Lau, E. Y., Lightstone, F. C., & Karplus, M. (2020). Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model. Journal of Chemical Theory and Computation, 16(3), 1866-1881. https://doi.org/10.1021/acs.jctc.9b01072