| Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields L Lagardère, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ... Chemical science 9 (4), 956-972, 2018 | 224 | 2018 |
| Truncated conjugate gradient: an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations F Aviat, A Levitt, B Stamm, Y Maday, P Ren, JW Ponder, L Lagardère, ... Journal of chemical theory and computation 13 (1), 180-190, 2017 | 50 | 2017 |
| Pushing the limits of multiple-time-step strategies for polarizable point dipole molecular dynamics L Lagardere, F Aviat, JP Piquemal The journal of physical chemistry letters 10 (10), 2593-2599, 2019 | 42 | 2019 |
| The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces F Aviat, L Lagardere, JP Piquemal The Journal of chemical physics 147 (16), 2017 | 23 | 2017 |
| Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches PS Hudson, F Aviat, R Meana-Pañeda, L Warrensford, BC Pollard, ... Journal of Computer-Aided Molecular Design 36 (4), 263-277, 2022 | 12 | 2022 |
| A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge M Ghorbani, PS Hudson, MR Jones, F Aviat, R Meana-Pañeda, ... Journal of computer-aided molecular design 35 (5), 667-677, 2021 | 8 | 2021 |
| Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field L Lagardère, L El-Khoury, S Naseem-Khan, F Aviat, N Gresh, ... AIP Conference Proceedings, 2017 | 5 | 2017 |
| Development of High Performance Molecular Dynamics: Fast Evaluation of Polarization Forces F Aviat Sorbonne Université, 2019 | 1 | 2019 |
| Truncated Conjugated Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations F Aviat, A Levitt, B Stamm, Y Maday, P Ren, J Ponder, L Lagardère, ... | | |
| the SIBFA polarizable force field L Lagardère, L El-Khoury, S Naseem-Khan, F Aviat, N Gresh, ... | | |
