List of works - Louis Lagardère

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

scientific article published on 24 June 2016

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

scientific article published on 9 April 2018

Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.

scientific article published in February 2015

Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential

scientific article published on 31 March 2017

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

scientific article

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

scientific article published on 31 July 2017

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.

scientific article published on 18 January 2016

Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

scientific article published on 11 October 2019

Polarizable molecular dynamics in a polarizable continuum solvent

scientific article published on 26 January 2015

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

scientific article published on 27 February 2014

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy

scientific article published in November 2014

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.

scientific article published on 19 June 2014

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald ⬇️

scientific article

Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

scientific article published on June 2015

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

scientific article published on February 2016

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces

scientific article

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

scientific article

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.

scientific article published on 10 June 2017

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

scientific article published on 08 December 2016

Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations

scientific article published on 01 July 2020

List of works by Louis Lagardère

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.

Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.

Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

Polarizable molecular dynamics in a polarizable continuum solvent

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy

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.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald ⬇️

Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations