Links

Tools

Export citation

Search in Google Scholar

High throughput molecular dynamics for drug discovery

Journal article published in 2015 by Nathaniel Stanley, Gianni De Fabritiis ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Question mark in circle
Preprint: policy unknown
Upload
Question mark in circle
Postprint: policy unknown
Upload
Question mark in circle
Published version: policy unknown
Upload

Abstract

Abstract Molecular dynamics simulations hold the promise to be an important tool for biological research and drug discovery. Historically, however, there were several obstacles for it to become a practical research tool. Limitations in computer hardware had previously made it difficult to simulate for long enough to see interesting biological processes. Recent improvements in hardware and algorithms have largely removed this issue, leaving data analysis as the main obstacle. Advances in Markov state modeling appear to be on the way to remove this obstacle. We outline these advances here and discuss numerous recent studies that demonstrate that molecular dynamics simulations will start to be an important tool for pharmaceutical research.