title: High throughput molecular dynamics for drug discovery.
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.
authors.affiliation: Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C/Doctor Aiguader 88, Barcelona, 08003 Spain.
authors.forename: Nathaniel
authors.initials: N
authors.lastname: Stanley
authors.affiliation: Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C/Doctor Aiguader 88, Barcelona, 08003 Spain ; Institució Catalana de Recerca i Estudis Avançats, Passeig Lluis Companys 23, Barcelona, 08010 Spain.
authors.forename: Gianni
authors.initials: G
authors.lastname: De Fabritiis
keywords: Drug discovery; Fragments; GPU; High-throughput molecular dynamics; Markov state models