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Louis Lagardère
Louis Lagardère
Sorbonne Université
Email verificata su sorbonne-universite.fr
Titolo
Citata da
Citata da
Anno
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
5092018
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
2052018
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
1722016
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
1162015
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
1122017
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
1012017
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
952016
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
862014
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
702014
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
602015
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
572019
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, É Polack, B Stamm, E Cancès, M Schnieders, ...
Journal of chemical theory and computation 11 (6), 2589-2599, 2015
572015
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
552015
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
522021
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
522014
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
482017
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
382019
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
372021
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
352016
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
272019
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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