Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
Åbo Akademi University · Utrecht University · +12 more institutions
Abstract
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug development process. In this review, we give a broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development. Starting from the target validation step of the drug development process, we give several examples of how MD studies can give important insights into the dynamics and function of identified drug targets such as sirtuins, RAS proteins, or intrinsically disordered proteins. The role of MD in antibody design is also reviewed. In the lead discovery and lead optimization phases, MD facilitates the evaluation of the binding energetics and kinetics of the ligand-receptor…
Citation impact
- FWCI
- 14.34
- Percentile
- 100%
- References
- 564
Authors
19Topics & keywords
- Molecular dynamics
- Drug development
- Drug
- Pharmaceutical sciences
- Drug discovery
- Nanotechnology
- Drug delivery
- Computational biology