Lamoureux G - Search Results

1

Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field.

Lamoureux G, Roux B. Lamoureux G, et al. J Phys Chem B. 2006 Feb 23;110(7):3308-22. doi: 10.1021/jp056043p. J Phys Chem B. 2006. PMID: 16494345

A polarizable potential function for the hydration of alkali and halide ions is developed on the basis of the recent SWM4-DP water model [Lamoureux, G.; MacKerell, A. D., Jr.; Roux, B. J. Chem. Phys. 2003, 119, 5185]. ...

A polarizable potential function for the hydration of alkali and halide ions is developed on the basis of the recent SWM4-DP water model [ …

2

Molecular dynamics study of hydration in ethanol-water mixtures using a polarizable force field.

Noskov SY, Lamoureux G, Roux B. Noskov SY, et al. Among authors: lamoureux g. J Phys Chem B. 2005 Apr 14;109(14):6705-13. doi: 10.1021/jp045438q. J Phys Chem B. 2005. PMID: 16851754

3

Polarizable empirical force field for aromatic compounds based on the classical drude oscillator.

Lopes PE, Lamoureux G, Roux B, Mackerell AD Jr. Lopes PE, et al. Among authors: lamoureux g. J Phys Chem B. 2007 Mar 22;111(11):2873-85. doi: 10.1021/jp0663614. Epub 2007 Feb 27. J Phys Chem B. 2007. PMID: 17388420 Free PMC article.

4

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator.

Anisimov VM, Lamoureux G, Vorobyov IV, Huang N, Roux B, MacKerell AD. Anisimov VM, et al. Among authors: lamoureux g. J Chem Theory Comput. 2005 Jan;1(1):153-68. doi: 10.1021/ct049930p. J Chem Theory Comput. 2005. PMID: 26641126

5

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

Yu H, Whitfield TW, Harder E, Lamoureux G, Vorobyov I, Anisimov VM, Mackerell AD Jr, Roux B. Yu H, et al. Among authors: lamoureux g. J Chem Theory Comput. 2010;6(3):774-786. doi: 10.1021/ct900576a. J Chem Theory Comput. 2010. PMID: 20300554 Free PMC article.

6

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.

Whitfield TW, Varma S, Harder E, Lamoureux G, Rempe SB, Roux B. Whitfield TW, et al. Among authors: lamoureux g. J Chem Theory Comput. 2007;3(6):2068-2082. doi: 10.1021/ct700172b. J Chem Theory Comput. 2007. PMID: 21785577 Free PMC article.

7

Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian.

Rupakheti C, Lamoureux G, MacKerell AD Jr, Roux B. Rupakheti C, et al. Among authors: lamoureux g. J Chem Phys. 2020 Sep 21;153(11):114108. doi: 10.1063/5.0019987. J Chem Phys. 2020. PMID: 32962358 Free PMC article.

8

Cation-π Interactions between Quaternary Ammonium Ions and Amino Acid Aromatic Groups in Aqueous Solution.

Orabi EA, Lamoureux G. Orabi EA, et al. Among authors: lamoureux g. J Phys Chem B. 2018 Mar 1;122(8):2251-2260. doi: 10.1021/acs.jpcb.7b11983. Epub 2018 Feb 19. J Phys Chem B. 2018. PMID: 29397727

9

Effect of Saturated Very Long-Chain Fatty Acids on the Organization of Lipid Membranes: A Study Combining (2)H NMR Spectroscopy and Molecular Dynamics Simulations.

Paz Ramos A, Lagüe P, Lamoureux G, Lafleur M. Paz Ramos A, et al. Among authors: lamoureux g. J Phys Chem B. 2016 Jul 21;120(28):6951-60. doi: 10.1021/acs.jpcb.6b04958. Epub 2016 Jul 8. J Phys Chem B. 2016. PMID: 27351151

10

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

Lopes PE, Lamoureux G, Mackerell AD Jr. Lopes PE, et al. Among authors: lamoureux g. J Comput Chem. 2009 Sep;30(12):1821-38. doi: 10.1002/jcc.21183. J Comput Chem. 2009. PMID: 19090564 Free PMC article.

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