Recent advances in QM/MM free energy calculations using reference potentials.

ABSTRACT:

Background

Recent years have seen enormous progress in the development of methods for modeling (bio)molecular systems. This has allowed for the simulation of ever larger and more complex systems. However, as such complexity increases, the requirements needed for these models to be accurate and physically meaningful become more and more difficult to fulfill. The use of simplified models to describe complex biological systems has long been shown to be an effective way to overcome some of the limitations associated with this computational cost in a rational way.

Scope of review

Hybrid QM/MM approaches have rapidly become one of the most popular computational tools for studying chemical reactivity in biomolecular systems. However, the high cost involved in performing high-level

SUBMITTER: Duarte F 

PROVIDER: S-EPMC4547088 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature