Molecular dynamics simulations of protein dynamics and their relevance to drug discovery.

By Freddie R. Salsbury Jr.. 2010

199 citations recorded by the source corpus.

Molecular dynamics simulations have become increasingly useful in studying biological systems of biomedical interest, and not just in the study of model or toy systems. In this article, the methods and principles of all-atom molecular dynamics will be elucidated with several examples provided of their utility to investigators interested on drug discovery.

Subfields: Materials Chemistry, Molecular Biology, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

1. Glaucius Oliva
2. Adriano Defini Andricopulo
3. L. Ferreira
4. Ricardo N Dos Santos

In Molecular Biology

1. Glaucius Oliva
2. L. Ferreira
3. Ricardo N Dos Santos
4. Adriano Defini Andricopulo

In Computational Chemistry & Drug Discovery

1. Glaucius Oliva
2. Adriano Defini Andricopulo
3. L. Ferreira
4. Ricardo N Dos Santos
5. Giulio Rastelli
6. Luca Pinzi

Citations in the corpus

• Molecular Docking and Structure-Based Drug Design Strategies (2015, methodology): “Accordingly, potential conformational states are sampled by MD simulations based on the available crystallographic data, and accessible conformations ( i.e. , those with accessible and well-defined binding cavities) can be selected for molecular docking [98].”