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pro vyhledávání: '"Matthew J. Harvey"'
Publikováno v:
Journal of chemical information and modeling. 59(8)
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FF are not generally available for all molecules, like novel druglike molecules. While methods based on quantum mechanics (QM) exist to parameterize
Publikováno v:
Journal of Chemical Theory and Computation. 12:1845-1852
Recent advances in molecular simulations have allowed scientists to investigate slower biological processes than ever before. Together with these advances came an explosion of data that has transformed a traditionally computing-bound into a data-boun
Publikováno v:
IEEE Intelligent Transportation Systems Magazine. 8:79-91
As advanced intelligent transportation systems become more prevalent with the use of cyber-physical systems, information and communications technologies, and Big Data, there is an increasing need to improve the process of technology evaluation. Exist
Publikováno v:
Journal of chemical information and modeling. 58(3)
Fragment-based drug discovery (FBDD) has become a mainstream approach in drug design because it allows the reduction of the chemical space and screening libraries while identifying fragments with high protein-ligand efficiency interactions that can l
Autor:
Raimondas Galvelis, Matthew J. Harvey, Gerard Martínez-Rosell, Stefan Doerr, João M. Damas, Alberto Cuzzolin, Gianni De Fabritiis
Publikováno v:
Proceedings of MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition.
Publikováno v:
Journal of Cheminformatics
The design and use of a metadata-driven data repository for research data management is described. Metadata is collected automatically during the submission process whenever possible and is registered with DataCite in accordance with their current me
Publikováno v:
Chemistry International. 38
Progress in science has always been driven by data as a primary research output. This is especially true of the data-centric fields of molecular sciences. Scholarly journals in chemistry in the 19th century captured a (probably small) proportion of r
Autor:
Gianni De Fabritiis, Matthew J. Harvey
Publikováno v:
Wiley Interdisciplinary Reviews: Computational Molecular Science. 2:734-742
Computational molecular science is a very computationally intense discipline, and the use of parallel programming and high-performance computers well established as being necessary to support research activities. Recently, graphical processing units
Publikováno v:
Journal of chemical theory and computation. 5(6)
The high arithmetic performance and intrinsic parallelism of recent graphical processing units (GPUs) can offer a technological edge for molecular dynamics simulations. ACEMD is a production-class biomolecular dynamics (MD) engine supporting CHARMM a
Autor:
Matthew J. Harvey, G. De Fabritiis
Publikováno v:
Computer Physics Communications. 182:1093-1099
The use of modern, high-performance graphical processing units (GPUs) for acceleration of scientific computation has been widely reported. The majority of this work has used the CUDA programming model supported exclusively by GPUs manufactured by NVI