An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
University of Maryland, Baltimore · University of Chicago
Abstract
Molecular mechanics force fields that explicitly account for induced polarization represent the next generation of physical models for molecular dynamics simulations. Several methods exist for modeling induced polarization, and here we review the classical Drude oscillator model, in which electronic degrees of freedom are modeled by charged particles attached to the nuclei of their core atoms by harmonic springs. We describe the latest developments in Drude force field parametrization and application, primarily in the last 15 years. Emphasis is placed on the Drude-2013 polarizable force field for proteins, DNA, lipids, and carbohydrates. We discuss its parametrization protocol, development history, and recent…
Citation impact
- FWCI
- 35.59
- Percentile
- 100%
- References
- 227
Authors
4Topics & keywords
- Drude model
- Polarizability
- Force field (fiction)
- Parametrization (atmospheric modeling)
- Harmonic oscillator
- Observable
- Polarization (electrochemistry)
- Statistical physics
- Peace, Justice and strong institutions