Devereux M - Search Results

1

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

Gresh N, Sponer JE, Devereux M, Gkionis K, de Courcy B, Piquemal JP, Sponer J. Gresh N, et al. Among authors: devereux m. J Phys Chem B. 2015 Jul 30;119(30):9477-95. doi: 10.1021/acs.jpcb.5b01695. Epub 2015 Jul 20. J Phys Chem B. 2015. PMID: 26119247

2

Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields.

Devereux M, Plattner N, Meuwly M. Devereux M, et al. J Phys Chem A. 2009 Nov 26;113(47):13199-209. doi: 10.1021/jp903954t. J Phys Chem A. 2009. PMID: 19681623

3

Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin.

Devereux M, Meuwly M. Devereux M, et al. J Phys Chem B. 2009 Oct 1;113(39):13061-70. doi: 10.1021/jp903741v. J Phys Chem B. 2009. PMID: 19725512

4

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.

Devereux M, Gresh N, Piquemal JP, Meuwly M. Devereux M, et al. J Comput Chem. 2014 Aug 5;35(21):1577-91. doi: 10.1002/jcc.23661. J Comput Chem. 2014. PMID: 24965869

5

Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

Dudev T, Devereux M, Meuwly M, Lim C, Piquemal JP, Gresh N. Dudev T, et al. Among authors: devereux m. J Comput Chem. 2015 Feb 15;36(5):285-302. doi: 10.1002/jcc.23801. Epub 2014 Dec 24. J Comput Chem. 2015. PMID: 25545371

6

Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field.

Devereux M, van Severen MC, Parisel O, Piquemal JP, Gresh N. Devereux M, et al. J Chem Theory Comput. 2011 Jan 11;7(1):138-47. doi: 10.1021/ct1004005. Epub 2010 Nov 30. J Chem Theory Comput. 2011. PMID: 26606227

7

Force Fields for Deep Eutectic Mixtures: Application to Structure, Thermodynamics and 2D-Infrared Spectroscopy.

Töpfer K, Boittier E, Devereux M, Pasti A, Hamm P, Meuwly M. Töpfer K, et al. Among authors: devereux m. J Phys Chem B. 2024 Nov 7;128(44):10937-10949. doi: 10.1021/acs.jpcb.4c05480. Epub 2024 Oct 24. J Phys Chem B. 2024. PMID: 39446046

8

The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules.

Devereux M, Popelier PL. Devereux M, et al. J Phys Chem A. 2007 Mar 1;111(8):1536-44. doi: 10.1021/jp067922u. Epub 2007 Feb 6. J Phys Chem A. 2007. PMID: 17279739

9

Temperature dependence of the heat diffusivity of proteins.

Helbing J, Devereux M, Nienhaus K, Nienhaus GU, Hamm P, Meuwly M. Helbing J, et al. Among authors: devereux m. J Phys Chem A. 2012 Mar 22;116(11):2620-8. doi: 10.1021/jp2061877. Epub 2011 Nov 2. J Phys Chem A. 2012. PMID: 22047554 Free article.

10

Toward force fields for atomistic simulations of iridium-containing complexes.

Hofmann FD, Devereux M, Pfaltz A, Meuwly M. Hofmann FD, et al. Among authors: devereux m. J Comput Chem. 2014 Jan 5;35(1):18-29. doi: 10.1002/jcc.23460. Epub 2013 Oct 24. J Comput Chem. 2014. PMID: 24155105

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