We broke a record, set 8 years ago, in the enumeration of non-isomorphic regular graphs by expand... more We broke a record, set 8 years ago, in the enumeration of non-isomorphic regular graphs by expanding the sequence of A006820 in OEIS, to achieve the number for 4-regular graphs of order 23 as 429,668,180,677,439, while discovering serval optimal regular graphs with minimum diameters. The number of 4-regular graphs and the optimal graphs, extremely time-consuming to calculate, result from a method we adapt from GENREG, a classical regular graph generator, to fit for supercomputers' strengths of using thousands of processor cores.
The rapid global spread of SARS-CoV-2, the causative agent of COVID-19, has set off the alarms of... more The rapid global spread of SARS-CoV-2, the causative agent of COVID-19, has set off the alarms of healthcare systems all over the world, the situation is exacerbated as no effective treatment is available to date. One therapeutic strategy consists in stopping the replication of the virus by inhibiting SARS-CoV-2 main protease, an important enzyme in the processing of polyproteins from viral RNA. Applying techniques like virtual screening, molecular docking and molecular dynamics simulations, our study evaluated the biomolecular interactions generated between more than 200 thousand natural products structures collected from the Universal Natural Product Database and the main protease active site. Through successive docking filters, we identified 3 molecules with a good affinity profile for the enzyme. These were subjected to molecular dynamics simulations and their binding free energies were calculated. Structures of the best natural products identified could be a starting point for ...
Using three supercomputers, we broke a record set in 2011, in the enumeration of non-isomorphic r... more Using three supercomputers, we broke a record set in 2011, in the enumeration of non-isomorphic regular graphs by expanding the sequence of A006820 in the Online Encyclopedia of Integer Sequences (OEIS), to achieve the number for 4-regular graphs of order 23 as 429,668,180,677,439, while discovering several regular graphs with minimum average shortest path lengths (ASPL) that can be used as interconnection networks for parallel computers. The enumeration of 4-regular graphs and the discovery of minimal-ASPL graphs are extremely time consuming. We accomplish them by adapting GENREG, a classical regular graph generator, to three supercomputers with thousands of processor cores.
We broke a record, set 8 years ago, in the enumeration of non-isomorphic regular graphs by expand... more We broke a record, set 8 years ago, in the enumeration of non-isomorphic regular graphs by expanding the sequence of A006820 in OEIS, to achieve the number for 4-regular graphs of order 23 as 429,668,180,677,439, while discovering serval optimal regular graphs with minimum diameters. The number of 4-regular graphs and the optimal graphs, extremely time-consuming to calculate, result from a method we adapt from GENREG, a classical regular graph generator, to fit for supercomputers' strengths of using thousands of processor cores.
The rapid global spread of SARS-CoV-2, the causative agent of COVID-19, has set off the alarms of... more The rapid global spread of SARS-CoV-2, the causative agent of COVID-19, has set off the alarms of healthcare systems all over the world, the situation is exacerbated as no effective treatment is available to date. One therapeutic strategy consists in stopping the replication of the virus by inhibiting SARS-CoV-2 main protease, an important enzyme in the processing of polyproteins from viral RNA. Applying techniques like virtual screening, molecular docking and molecular dynamics simulations, our study evaluated the biomolecular interactions generated between more than 200 thousand natural products structures collected from the Universal Natural Product Database and the main protease active site. Through successive docking filters, we identified 3 molecules with a good affinity profile for the enzyme. These were subjected to molecular dynamics simulations and their binding free energies were calculated. Structures of the best natural products identified could be a starting point for ...
Using three supercomputers, we broke a record set in 2011, in the enumeration of non-isomorphic r... more Using three supercomputers, we broke a record set in 2011, in the enumeration of non-isomorphic regular graphs by expanding the sequence of A006820 in the Online Encyclopedia of Integer Sequences (OEIS), to achieve the number for 4-regular graphs of order 23 as 429,668,180,677,439, while discovering several regular graphs with minimum average shortest path lengths (ASPL) that can be used as interconnection networks for parallel computers. The enumeration of 4-regular graphs and the discovery of minimal-ASPL graphs are extremely time consuming. We accomplish them by adapting GENREG, a classical regular graph generator, to three supercomputers with thousands of processor cores.
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Papers by Fabian Jimenez