Stanley, Nathaniel H., 1983-De Fabritiis, Gianni2015-03-262015-03-262015Stanley N, De Fabritiis G. High throughput molecular dynamics for drug discovery. In Silico Pharmacology. 2015; 3: 3. DOI 10.1186/s40203-015-0007-02193-9616http://hdl.handle.net/10230/23279Molecular 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.application/pdfeng© 2015 Stanley and De Fabritiis; licensee Springer. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.Dinàmica molecular -- Simulació per ordinadorDrogues -- Anàlisiinfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1186/s40203-015-0007-0High-throughput molecular dynamicsMarkov state modelsGPUDrug discoveryFragmentsinfo:eu-repo/semantics/openAccess