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General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards 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 quadrupolesLICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.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.Polarizable molecular dynamics in a polarizable continuum solventThe truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces.Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.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.Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.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.Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model
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P50
description
researcher ORCID ID = 0000-0002-7251-0910
@en
wetenschapper
@nl
name
Louis Lagardère
@ast
Louis Lagardère
@en
Louis Lagardère
@nl
type
label
Louis Lagardère
@ast
Louis Lagardère
@en
Louis Lagardère
@nl
prefLabel
Louis Lagardère
@ast
Louis Lagardère
@en
Louis Lagardère
@nl
P106
P31
P496
0000-0002-7251-0910