Design and application of implicit solvent models in biomolecular simulations
Related Experiment Video
Updated: Aug 11, 2026

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
Published on: January 16, 2016
Jens Kleinjung1, Franca Fraternali2
1Division of Mathematical Biology, MRC National Institute for Medical Research, The Ridgeway, London NW7 1AA, United Kingdom.
Abstract:
We review implicit solvent models and their parametrisation by introducing the concepts and recent devlopments of the most popular models with a focus on parametrisation via force matching. An overview of recent applications of the solvation energy term in protein dynamics, modelling, design and prediction is given to illustrate the usability and versatility of implicit solvation in reproducing the physical behaviour of biomolecular systems. Limitations of implicit modes are discussed through the example of more challenging systems like nucleic acids and membranes.
Related Concept Videos
Molecular Models
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

