| Calculating partition coefficients of small molecules in octanol/water and cyclohexane/water CC Bannan, G Calabró, DY Kyu, DL Mobley Journal of chemical theory and computation 12 (8), 4015-4024, 2016 | 194 | 2016 |
| Prediction of small molecule hydration thermodynamics with grid cell theory G Gerogiokas, G Calabro, RH Henchman, MWY Southey, RJ Law, ... Journal of chemical theory and computation 10 (1), 35-48, 2014 | 63 | 2014 |
| Evaluation of selected classical force fields for alchemical binding free energy calculations of protein-carbohydrate complexes SK Mishra, G Calabró, HH Loeffler, J Michel, J Koca Journal of Chemical Theory and Computation 11 (7), 3333-3345, 2015 | 39 | 2015 |
| A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors DR Glowacki, M O'Connor, G Calabró, J Price, P Tew, T Mitchell, J Hyde, ... Faraday discussions 169, 63-87, 2014 | 36 | 2014 |
| Elucidation of nonadditive effects in protein–ligand binding energies: Thrombin as a case study G Calabrò, CJ Woods, F Powlesland, ASJS Mey, AJ Mulholland, J Michel The Journal of Physical Chemistry B 120 (24), 5340-5350, 2016 | 34 | 2016 |
| Biomolecular solvation structure revealed by molecular dynamics simulations ME Wall, G Calabró, CI Bayly, DL Mobley, GL Warren Journal of the American Chemical Society 141 (11), 4711-4720, 2019 | 32 | 2019 |
| Infinite dilution activity coefficients as constraints for force field parametrization and method development G Duarte Ramos Matos, G Calabro, DL Mobley Journal of chemical theory and computation 15 (5), 3066-3074, 2019 | 17 | 2019 |
| Sire molecular simulation framework CJ Woods, A Mey, G Calabro, M Julien | 16 | 2016 |
| Sire Molecular Simulation Framework, 2019 CJ Woods, A Mey, G Calabró, J Michel Google Scholar There is no corresponding record for this reference, 0 | 5 | |
| Accelerating molecular simulations implication for rational drug design G Calabrò The University of Edinburgh, 2015 | 1 | 2015 |
| Orion ® A Cloud‐Native Molecular Design Platform J Sørensen, CC Bannan, G Calabrò, V Jain, G Ovanesyan, A Smith, ... Computational Drug Discovery: Methods and Applications 2, 579-615, 2024 | | 2024 |
| Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs C Woods, L Hedges, A Mulholland, M Malaisree, P Tosco, H Loeffler, ... | | 2024 |
| Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System Y Ge, G Calabro, C Bayly, D Mobley | | 2021 |
| Solvation free energies via alchemical free energy calculations: Applications and challenges GDR Matos, D Kyud, G Calabro, D Mobley ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
