Published in

Elsevier, Current Opinion in Structural Biology, (25), p. 126-134

DOI: 10.1016/j.sbi.2014.04.003

Links

Tools

Export citation

Search in Google Scholar

Design and application of implicit solvent models in biomolecular simulations

Journal article published in 2014 by Jens Kleinjung, Franca Fraternali ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Upload
Orange circle
Postprint: archiving restricted
Upload
Red circle
Published version: archiving forbidden
Policy details
Data provided by SHERPA/RoMEO

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.