| The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... Journal of computer-aided molecular design 34 (5), 601-633, 2020 | 114 | 2020 |
| Reproducibility of free energy calculations across different molecular simulation software packages HH Loeffler, S Bosisio, G Duarte Ramos Matos, D Suh, B Roux, ... Journal of chemical theory and computation 14 (11), 5567-5582, 2018 | 81 | 2018 |
| Metabolism and hydrophilicity of the polarised ‘Janus face’all-cis tetrafluorocyclohexyl ring, a candidate motif for drug discovery A Rodil, S Bosisio, MS Ayoup, L Quinn, DB Cordes, AMZ Slawin, ... Chemical Science 9 (11), 3023-3028, 2018 | 53 | 2018 |
| Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge S Bosisio, ASJS Mey, J Michel Journal of computer-aided molecular design 31, 61-70, 2017 | 39 | 2017 |
| External and internal gelation of pectin solutions: microscopic dynamics versus macroscopic rheology E Secchi, F Munarin, MD Alaimo, S Bosisio, S Buzzaccaro, G Ciccarella, ... Journal of Physics: Condensed Matter 26 (46), 464106, 2014 | 31 | 2014 |
| Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge M Papadourakis, S Bosisio, J Michel Journal of computer-aided molecular design 32 (10), 1047-1058, 2018 | 25 | 2018 |
| Blinded predictions of distribution coefficients in the SAMPL5 challenge S Bosisio, ASJS Mey, J Michel Journal of Computer-Aided Molecular Design 30, 1101-1114, 2016 | 17 | 2016 |
| Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors JM Granadino-Roldan, ASJS Mey, JJ Perez Gonzalez, S Bosisio, ... PloS one 14 (3), e0213217, 2019 | 14 | 2019 |
| 800 Dickson A, Michel J, Gilson MK, Shirts MR, Mobley DL, Chodera JD. The SAMPL6 SAMPLing Challenge: Assessing the Reliability and E ciency 801 of Binding Free Energy Calculations A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... J Comput Aided Mol Des 34 (5), 601-633, 2020 | 7 | 2020 |
| Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs CJ Woods, LO Hedges, AJ Mulholland, M Malaisree, P Tosco, HH Loeffler, ... The Journal of Chemical Physics 160 (20), 2024 | 4 | 2024 |
| Effect of automation on the accuracy of alchemical free energy calculation protocols JM Granadino-Roldan, ASJS Mey, JJ Pérez González, S Bosisio, ... bioRxiv, 333120, 2018 | 1 | 2018 |
| New molecular simulation methods for quantitative modelling of protein-ligand interactions S Bosisio The University of Edinburgh, 2019 | | 2019 |
| Robust protocols for high-throughput alchemical free energy calculations S Bosisio, J Michel ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
| Tecniche ottiche di correlazione per lo studio di sistemi d'interesse biomedicale S BOSISIO Politecnico di Milano, 2012 | | 2012 |
| Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software HH Loeffler, S Bosisio, GDR Matos, D Suh, B Roux, DL Mobley, J Michel, ... | | |
| The SAMPL6 SAMPLing challenge A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... | | |
| Supporting information for: Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software HH Loeffler, S Bosisio, GDR Matos, D Suh, B Roux, DL Mobley, J Michel | | |
