Lagardère L - Search Results

1

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

Kratz EG, Walker AR, Lagardère L, Lipparini F, Piquemal JP, Andrés Cisneros G. Kratz EG, et al. Among authors: lagardere l. J Comput Chem. 2016 Apr 30;37(11):1019-29. doi: 10.1002/jcc.24295. Epub 2016 Jan 18. J Comput Chem. 2016. PMID: 26781073 Free PMC article.

2

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.

Chaudret R, Gresh N, Narth C, Lagardère L, Darden TA, Cisneros GA, Piquemal JP. Chaudret R, et al. Among authors: lagardere l. J Phys Chem A. 2014 Sep 4;118(35):7598-612. doi: 10.1021/jp5051657. Epub 2014 Jun 19. J Phys Chem A. 2014. PMID: 24878003

3

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

Lipparini F, Scalmani G, Lagardère L, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Lipparini F, et al. Among authors: lagardere l. J Chem Phys. 2014 Nov 14;141(18):184108. doi: 10.1063/1.4901304. J Chem Phys. 2014. PMID: 25399133

4

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

Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Lipparini F, et al. Among authors: lagardere l. J Phys Chem Lett. 2014 Mar 20;5(6):953-8. doi: 10.1021/jz5002506. Epub 2014 Feb 27. J Phys Chem Lett. 2014. PMID: 26270973

5

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

Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. Wang Q, et al. Among authors: lagardere l. J Chem Theory Comput. 2015 Jun 9;11(6):2609-2618. doi: 10.1021/acs.jctc.5b00267. Epub 2015 Apr 28. J Chem Theory Comput. 2015. PMID: 26413036 Free PMC article.

6

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

Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Lagardère L, et al. J Chem Theory Comput. 2014 Feb 28;10(4):1638-1651. doi: 10.1021/ct401096t. J Chem Theory Comput. 2014. PMID: 26512230 Free PMC article.

7

Polarizable molecular dynamics in a polarizable continuum solvent.

Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Lipparini F, et al. Among authors: lagardere l. J Chem Theory Comput. 2015 Feb 10;11(2):623-34. doi: 10.1021/ct500998q. J Chem Theory Comput. 2015. PMID: 26516318 Free PMC article.

8

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

Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Lagardère L, et al. J Chem Theory Comput. 2015 Jun 9;11(6):2589-99. doi: 10.1021/acs.jctc.5b00171. J Chem Theory Comput. 2015. PMID: 26575557

9

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

Caprasecca S, Jurinovich S, Lagardère L, Stamm B, Lipparini F. Caprasecca S, et al. Among authors: lagardere l. J Chem Theory Comput. 2015 Feb 10;11(2):694-704. doi: 10.1021/ct501087m. J Chem Theory Comput. 2015. PMID: 26579603

10

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

Narth C, Lagardère L, Polack É, Gresh N, Wang Q, Bell DR, Rackers JA, Ponder JW, Ren PY, Piquemal JP. Narth C, et al. Among authors: lagardere l. J Comput Chem. 2016 Feb 15;37(5):494-506. doi: 10.1002/jcc.24257. J Comput Chem. 2016. PMID: 26814845 Free PMC article.

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