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Louis Lagardère
Louis Lagardère
Sorbonne Université
Verified email at upmc.fr
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Year
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
2822018
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
1492018
A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, É Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ...
Journal of chemical theory and computation 12 (8), 3654-3661, 2016
1222016
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
962015
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
892017
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
732014
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
712017
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
702016
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), 184108, 2014
542014
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 Cances, M Schnieders, ...
Journal of chemical theory and computation 11 (6), 2589-2599, 2015
472015
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
452015
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
432015
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
422017
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
402014
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
D Loco, L Lagardère, GA Cisneros, G Scalmani, M Frisch, F Lipparini, ...
Chemical science 10 (30), 7200-7211, 2019
352019
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
332016
S/G-1: An ab initio force-field blending frozen hermite gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations
R Chaudret, N Gresh, C Narth, L Lagardère, TA Darden, GA Cisneros, ...
The Journal of Physical Chemistry A 118 (35), 7598-7612, 2014
252014
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
232021
Pushing the limits of multiple-time-step strategies for polarizable point dipole molecular dynamics
L Lagardère, F Aviat, JP Piquemal
The journal of physical chemistry letters 10 (10), 2593-2599, 2019
232019
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 Lagardère, JP Piquemal
The Journal of chemical physics 147 (16), 161724, 2017
222017
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