| Tinker 8: software tools for molecular design JA Rackers, Z Wang, C Lu, ML Laury, L Lagardère, MJ Schnieders, ... Journal of chemical theory and computation 14 (10), 5273-5289, 2018 | 524 | 2018 |
| 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 | 222 | 2018 |
| A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations D Loco, É Polack, S Caprasecca, L Lagardere, F Lipparini, JP Piquemal, ... Journal of chemical theory and computation 12 (8), 3654-3661, 2016 | 183 | 2016 |
| General model for treating short-range electrostatic penetration in a molecular mechanics force field Q Wang, JA Rackers, C He, R Qi, C Narth, L Lagardere, N Gresh, ... Journal of chemical theory and computation 11 (6), 2609-2618, 2015 | 120 | 2015 |
| Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs M Harger, D Li, Z Wang, K Dalby, L Lagardère, JP Piquemal, J Ponder, ... Journal of computational chemistry 38 (23), 2047-2055, 2017 | 114 | 2017 |
| Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding D Loco, L Lagardère, S Caprasecca, F Lipparini, B Mennucci, ... Journal of chemical theory and computation 13 (9), 4025-4033, 2017 | 108 | 2017 |
| LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields EG Kratz, AR Walker, L Lagardère, F Lipparini, JP Piquemal, ... Journal of computational chemistry 37 (11), 1019-1029, 2016 | 100 | 2016 |
| Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. toward massively parallel direct space computations F Lipparini, L Lagardère, B Stamm, E Cancès, M Schnieders, P Ren, ... Journal of Chemical Theory and Computation 10 (4), 1638-1651, 2014 | 93 | 2014 |
| Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy F Lipparini, G Scalmani, L Lagardère, B Stamm, E Cancès, Y Maday, ... The Journal of chemical physics 141 (18), 2014 | 72 | 2014 |
| Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding S Caprasecca, S Jurinovich, L Lagardere, B Stamm, F Lipparini Journal of Chemical Theory and Computation 11 (2), 694-704, 2015 | 64 | 2015 |
| Tinker-HP: Accelerating molecular dynamics simulations of large complex systems with advanced point dipole polarizable force fields using GPUs and multi-GPU systems O Adjoua, L Lagardère, LH Jolly, A Durocher, T Very, I Dupays, Z Wang, ... Journal of chemical theory and computation 17 (4), 2034-2053, 2021 | 61 | 2021 |
| Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings D Loco, L Lagardere, GA Cisneros, G Scalmani, M Frisch, F Lipparini, ... Chemical science 10 (30), 7200-7211, 2019 | 61 | 2019 |
| Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald L Lagardere, F Lipparini, E Polack, B Stamm, E Cancès, M Schnieders, ... Journal of chemical theory and computation 11 (6), 2589-2599, 2015 | 61 | 2015 |
| Polarizable molecular dynamics in a polarizable continuum solvent F Lipparini, L Lagardère, C Raynaud, B Stamm, E Cancès, B Mennucci, ... Journal of chemical theory and computation 11 (2), 623-634, 2015 | 56 | 2015 |
| Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach F Lipparini, L Lagardère, G Scalmani, B Stamm, E Cancès, Y Maday, ... The journal of physical chemistry letters 5 (6), 953-958, 2014 | 55 | 2014 |
| 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 |
| High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling TJ Inizan, F Célerse, O Adjoua, D El Ahdab, LH Jolly, C Liu, P Ren, ... Chemical Science 12 (13), 4889-4907, 2021 | 45 | 2021 |
| 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 |
| Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short‐range penetration correction up to quadrupoles C Narth, L Lagardère, É Polack, N Gresh, Q Wang, DR Bell, JA Rackers, ... Journal of computational chemistry 37 (5), 494-506, 2016 | 37 | 2016 |
| Massively parallel implementation of Steered Molecular Dynamics in Tinker-HP: comparisons of polarizable and non-polarizable simulations of realistic systems F Célerse, L Lagardère, E Derat, JP Piquemal Journal of chemical theory and computation 15 (6), 3694-3709, 2019 | 29 | 2019 |
Jean-Philip PiquemalDistinguished Professor of Theoretical Chemistry, Sorbonne UniversitéAdresse e-mail validée de sorbonne-universite.fr
