Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Stefano, Bosisio"'
Autor:
José M Granadino-Roldán, Antonia S J S Mey, Juan J Pérez González, Stefano Bosisio, Jaime Rubio-Martinez, Julien Michel
Publikováno v:
PLoS ONE, Vol 14, Iss 3, p e0213217 (2019)
Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a subset of compounds that passed
Externí odkaz:
https://doaj.org/article/217fcda8e93e43629c6a1c6fac7e330c
Autor:
Niel M. Henriksen, Bert L. de Groot, Alex Dickson, Michail Papadourakis, John D. Chodera, Stefano Bosisio, Zoe Cournia, Michael K. Gilson, Dimitris Ntekoumes, Travis Jensen, Vytautas Gapsys, Andrea Rizzi, Michael R. Shirts, David R. Slochower, David L. Mobley, Matteo Aldeghi, Julien Michel
Publikováno v:
Journal of Computer-Aided Molecular Design
Journal of computer-aided molecular design, vol 34, iss 5
Rizzi, A, Jensen, T, Slochower, D R, Aldeghi, M, Gapsys, V, Ntekoumes, D, Bosisio, S, Papadourakis, M, Henriksen, N M, de Groot, B L, Cournia, Z, Dickson, A, Michel, J, Gilson, M K, Shirts, M R, Mobley, D L & Chodera, J D 2020, ' The SAMPL6 SAMPLing challenge : assessing the reliability and efficiency of binding free energy calculations ', Journal of computer-Aided molecular design . https://doi.org/10.1007/s10822-020-00290-5
J Comput Aided Mol Des
Journal of computer-aided molecular design, vol 34, iss 5
Rizzi, A, Jensen, T, Slochower, D R, Aldeghi, M, Gapsys, V, Ntekoumes, D, Bosisio, S, Papadourakis, M, Henriksen, N M, de Groot, B L, Cournia, Z, Dickson, A, Michel, J, Gilson, M K, Shirts, M R, Mobley, D L & Chodera, J D 2020, ' The SAMPL6 SAMPLing challenge : assessing the reliability and efficiency of binding free energy calculations ', Journal of computer-Aided molecular design . https://doi.org/10.1007/s10822-020-00290-5
J Comput Aided Mol Des
Approaches for computing small molecule binding free energies based on molecular simulations are now regularly being employed by academic and industry practitioners to study receptor-ligand systems and prioritize the synthesis of small molecules for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff74513f15ea2e3c8d6f92ebbffd52c7
https://hdl.handle.net/21.11116/0000-0005-991C-021.11116/0000-0005-991E-E21.11116/0000-0005-991F-D
https://hdl.handle.net/21.11116/0000-0005-991C-021.11116/0000-0005-991E-E21.11116/0000-0005-991F-D
Publikováno v:
Papadourakis, M, Bosisio, S & Michel, J 2018, ' Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge ', Journal of computer-Aided molecular design . https://doi.org/10.1007/s10822-018-0154-6
In the context of the SAMPL6 challenges, series of blinded predictions of standard binding free energies were made with the SOMD software for a dataset of 27 host-guest systems featuring two octa-acids hosts (OA and TEMOA) and a cucuribituril ring (C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::728171355c72f4414a2fc8b90fe38436
https://doi.org/10.1007/s10822-018-0154-6
https://doi.org/10.1007/s10822-018-0154-6
Autor:
José M, Granadino-Roldán, Antonia S J S, Mey, Juan J, Pérez González, Stefano, Bosisio, Jaime, Rubio-Martinez, Julien, Michel
Publikováno v:
PLoS ONE
Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a subset of compounds that passed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::94274eeb96583c08cddf718c9b15a6f4
https://pubmed.ncbi.nlm.nih.gov/30861030
https://pubmed.ncbi.nlm.nih.gov/30861030
Autor:
David L. Mobley, Guilherme Duarte Ramos Matos, Julien Michel, Hannes H. Loeffler, Donghyuk Suh, Stefano Bosisio, Benoît Roux
Publikováno v:
Loeffler, H H, Bosisio, S, Duarte Ramos Matos, G, Suh, D, Roux, B, Mobley, D L & Michel, J 2018, ' Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software ', Journal of Chemical Theory and Computation . https://doi.org/10.1021/acs.jctc.8b00544
Alchemical free energy calculations are an increasingly important modern simulation technique to calculate free energy changes on binding or solvation. Contemporary molecular simulation software such as AMBER, CHARMM, GROMACS, and SOMD include suppor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1abc02b08ac1e8269992f118a0d46472
https://doi.org/10.26434/chemrxiv.6402425.v1
https://doi.org/10.26434/chemrxiv.6402425.v1
Autor:
Juan J. Perez, Jaime Rubio-Martinez, Julien Michel, José M. Granadino-Roldán, Stefano Bosisio, Antonia S. J. S. Mey
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
instname
Dipòsit Digital de la UB
Universidad de Barcelona
Granadino-Roldán, J M, Mey, A S J S, Pérez González, J J, Bosisio, S, Rubio-Martinez, J & Michel, J 2019, ' Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors ', PLoS ONE, vol. 14, no. 3, e0213217 . https://doi.org/10.1371/journal.pone.0213217
PLoS ONE, Vol 14, Iss 3, p e0213217 (2019)
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
instname
Dipòsit Digital de la UB
Universidad de Barcelona
Granadino-Roldán, J M, Mey, A S J S, Pérez González, J J, Bosisio, S, Rubio-Martinez, J & Michel, J 2019, ' Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors ', PLoS ONE, vol. 14, no. 3, e0213217 . https://doi.org/10.1371/journal.pone.0213217
PLoS ONE, Vol 14, Iss 3, p e0213217 (2019)
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a subset of compounds that passed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df470cda22d220807165a75f760e8274
Autor:
Cormac D. Murphy, Mohammed Salah Ayoup, Stefano Bosisio, David O'Hagan, David B. Cordes, Julien Michel, Andrea Rodil, Alexandra M. Z. Slawin, Laura Quinn
Publikováno v:
Rodil, A, Bosisio, S, Ayoup, M S, Quinn, L, Cordes, D B, Slawin, A M Z, Murphy, C D, Michel, J & O'Hagan, D 2018, ' Metabolism and hydrophilicity of the polarised 'Janus face' all-cis tetrafluorocyclohexyl ring, a candidate motif for drug discovery ', Chemical Science . https://doi.org/10.1039/C8SC00299A
This work was supported by the Initial Training Network, FLUOR21, funded by the FP7 Marie Curie Actions of the European Commission (FP7-PEOPLE-2013-ITN-607787). JM is supported by a University Research Fellowship from the Royal Society. The research
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa0b8a5ca8cbe273e211466810c13f58
https://www.pure.ed.ac.uk/ws/files/55653052/20181303_Michel_C8SC00299A.pdf
https://www.pure.ed.ac.uk/ws/files/55653052/20181303_Michel_C8SC00299A.pdf
Autor:
Andrea, Rodil, Stefano, Bosisio, Mohammed Salah, Ayoup, Laura, Quinn, David B, Cordes, Alexandra M Z, Slawin, Cormac D, Murphy, Julien, Michel, David, O'Hagan
Publikováno v:
Chemical Science
The metabolism and polarity of the all-cis tetra-fluorocyclohexane motif is explored in the context of its potential as a motif for inclusion in drug discovery programmes.
The metabolism and polarity of the all-cis tetra-fluorocyclohexane motif
The metabolism and polarity of the all-cis tetra-fluorocyclohexane motif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::136848e51c8f831dc22bef46012fd6dd
https://pubmed.ncbi.nlm.nih.gov/29732086
https://pubmed.ncbi.nlm.nih.gov/29732086
Autor:
Bert Wolterbeek, E. Rizzio, Enrico Sabbioni, Andrea Salvini, Flavia Groppi, Salvador Fortaner, Mario Di Gioacchino, Stefano Bosisio, Peter Bode
Publikováno v:
Journal of Radioanalytical and Nuclear Chemistry. 303:2127-2134
Instrumental and radiochemical neutron activation analysis (INAA and RNAA, respectively) in combination with inductively coupled plasma mass spectrometry were used for the measurement of 52 constituent elements in 120 h Xenopus laevis larvae. With th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::71898d89abc977473ffcf7ea87f3049a
https://doi.org/10.1007/s10967-014-3792-8
https://doi.org/10.1007/s10967-014-3792-8
Publikováno v:
2010 First IEEE Latin American Symposium on Circuits and Systems (LASCAS).
Power and resource management are key goals for the success of modern battery-supplied multimedia devices, which are complex systems with multiple functionalities all embedded in a small set of components. This kind of devices are usually based on So
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7a3ea943a76e4b65bf942c32e1f7f8e
https://doi.org/10.1109/lascas.2010.7410249
https://doi.org/10.1109/lascas.2010.7410249