Annual Reports in
Computational Chemistry
Volume 4

Implicit Solvent Models in Molecular Dynamics
Simulations: A Brief Overview

Alexey Onufriev

ABSTRACT

Implicit solvent framework is briefly introduced, with the focus on its advantages and limitations for use in molecular simulations. The hierarchy of approximations that leads to some of the practical models based on the framework is discussed. The generalized Born model is considered in more detail, including its basis, examples of applications, and limitations. Alternative approaches and methodological challenges are also touched upon.

Keywords: Implicit solvent, molecular dynamics, generalized Born, molecular simulations

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