| Investigating molecular kinetics by variationally optimized diffusion maps L Boninsegna, G Gobbo, F Noé, C Clementi Journal of chemical theory and computation 11 (12), 5947-5960, 2015 | 60 | 2015 |
| Nucleation of molecular crystals driven by relative information entropy G Gobbo, MA Bellucci, GA Tribello, G Ciccotti, BL Trout Journal of chemical theory and computation 14 (2), 959-972, 2018 | 21 | 2018 |
| Extended Hamiltonian approach to continuous tempering G Gobbo, BJ Leimkuhler Physical Review E 91 (6), 061301, 2015 | 20 | 2015 |
| A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ... Journal of Chemical Information and Modeling 61 (6), 2720-2732, 2021 | 18 | 2021 |
| Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments MA Bellucci, G Gobbo, TK Wijethunga, G Ciccotti, BL Trout The Journal of Chemical Physics 150 (9), 094107, 2019 | 17 | 2019 |
| Absolute Transition Rates for Rare Events from Dynamical Decoupling of Reaction Variables G Gobbo, A Laio, A Maleki, S Baroni Physical review letters 109 (15), 150601, 2012 | 11 | 2012 |
| MIST: a simple and efficient molecular dynamics abstraction library for integrator development I Bethune, R Banisch, E Breitmoser, ABK Collis, G Gibb, G Gobbo, ... Computer Physics Communications 236, 224-236, 2019 | 6 | 2019 |
| Computational Modeling of the Disulfide Cross-Linking Reaction MA Hagras, MA Bellucci, G Gobbo, RA Marek, BL Trout The Journal of Physical Chemistry B 124 (44), 9840-9851, 2020 | 5 | 2020 |
| Uncertainty Distribution of Crystal Structure Prediction YA Abramov, B Li, C Chang, Q Zeng, G Sun, G Gobbo Crystal Growth & Design 21 (10), 5496-5502, 2021 | 3 | 2021 |
| On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method G Gobbo, G Ciccotti, BL Trout The Journal of Chemical Physics 150 (20), 201104, 2019 | 1 | 2019 |
| Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery” Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ... Journal of Chemical Information and Modeling 61 (9), 4819-4819, 2021 | | 2021 |
| Proceedings of the SC15 Workshop on Producing High Performance and Sustainable Software for Molecular Simulation C Trott, TR Shan, S Moore, A Thompson, S Plimpton, M Höhnerbach, ... University of Edinburgh, 2016 | | 2016 |
| Interfacing novel integrators and existing Molecular Dynamics codes with the MIST library I Bethune, E Breitmoser, A Collis, G Gobbo, B Leimkuhler Supercomputing 2015 (SC15), 2015 | | 2015 |
| MIST: Molecular Integration Simulation Toolkit I Bethune, E Breitmoser, G Gobbo, C Matthews, B Leimkuhler Computational Molecular Science 2015, 2015 | | 2015 |
| Novel Approaches for an Unprejudiced Characterization of Rare Events G Gobbo | | 2013 |
Benedict LeimkuhlerUniversity of EdinburghVerified email at ed.ac.uk
