| How does it really move? Recent progress in the investigation of protein nanosecond dynamics by NMR and simulation O Stenström, C Champion, M Lehner, G Bouvignies, S Riniker, F Ferrage Current Opinion in Structural Biology 77, 102459, 2022 | 20 | 2022 |
| Torsional energy barriers of biaryls could be predicted by electron richness/deficiency of aromatic rings; advancement of molecular mechanics toward atom-type independence W Wei, C Champion, Z Liu, SJ Barigye, P Labute, N Moitessier Journal of chemical information and modeling 59 (11), 4764-4777, 2019 | 14 | 2019 |
| Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure B Ries, K Normak, RG Weiß, S Rieder, EP Barros, C Champion, G König, ... Journal of Computer-Aided Molecular Design 36 (2), 117-130, 2022 | 12 | 2022 |
| Atom type independent modeling of the conformational energy of benzylic, allylic, and other bonds adjacent to conjugated systems C Champion, SJ Barigye, W Wei, Z Liu, P Labute, N Moitessier Journal of chemical information and modeling 59 (11), 4750-4763, 2019 | 9 | 2019 |
| Replica-exchange enveloping distribution sampling using generalized AMBER force-field topologies: Application to relative hydration free-energy calculations for large sets of … SR Rieder, B Ries, K Schaller, C Champion, EP Barros, ... Journal of Chemical Information and Modeling 62 (12), 3043-3056, 2022 | 8 | 2022 |
| Recent developments in multiscale free energy simulations EP Barros, B Ries, L Böselt, C Champion, S Riniker Current Opinion in Structural Biology 72, 55-62, 2022 | 8 | 2022 |
| Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers W Wei, C Champion, SJ Barigye, Z Liu, P Labute, N Moitessier Journal of Chemical Information and Modeling 60 (7), 3534-3545, 2020 | 7 | 2020 |
| Accounting for solvation correlation effects on the thermodynamics of water networks in protein cavities EP Barros, B Ries, C Champion, SR Rieder, S Riniker Journal of Chemical Information and Modeling 63 (6), 1794-1805, 2023 | 6 | 2023 |
| Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases C Champion, R Gall, B Ries, SR Rieder, EP Barros, S Riniker Journal of Chemical Information and Modeling 63 (22), 7133-7147, 2023 | 3 | 2023 |
| Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff SR Rieder, B Ries, A Kubincová, C Champion, EP Barros, ... The Journal of Chemical Physics 157 (10), 2022 | 3 | 2022 |
| Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations: A case study on ubiquitin C Champion, M Lehner, AA Smith, F Ferrage, N Bolik-Coulon, S Riniker The Journal of Chemical Physics 160 (10), 2024 | 2 | 2024 |
| Development of molecular mechanics methods to cover conjugated drug-like molecules for structure based drug design C Champion McGill University (Canada), 2020 | 1 | 2020 |
| Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations C Champion, PH Hünenberger, S Riniker Journal of Chemical Theory and Computation, 2024 | | 2024 |
| Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS SR Rieder, B Ries, C Champion, EP Barros, PH Hünenberger, S Riniker Chimia 76 (4), 327-330, 2022 | | 2022 |
| Teaching organic chemistry principles to computers J Genzling, W Wei, C Champion, P Labute, Z Liu, N Moitessier QOMSBOC 2021 Plenary Speakers, 7, 0 | | |
