Nilges M - Search Results

1

Stabilization of the integrase-DNA complex by Mg2+ ions and prediction of key residues for binding HIV-1 integrase inhibitors.

Miri L, Bouvier G, Kettani A, Mikou A, Wakrim L, Nilges M, Malliavin TE. Miri L, et al. Among authors: nilges m. Proteins. 2014 Mar;82(3):466-78. doi: 10.1002/prot.24412. Epub 2013 Oct 17. Proteins. 2014. PMID: 24038133

2

Influence of different assignment conditions on the determination of symmetric homodimeric structures with ARIA.

Bardiaux B, Bernard A, Rieping W, Habeck M, Malliavin TE, Nilges M. Bardiaux B, et al. Among authors: nilges m. Proteins. 2009 May 15;75(3):569-85. doi: 10.1002/prot.22268. Proteins. 2009. PMID: 18951392

3

ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis.

Martínez L, Laine E, Malliavin TE, Nilges M, Blondel A. Martínez L, et al. Among authors: nilges m. Proteins. 2009 Dec;77(4):971-83. doi: 10.1002/prot.22523. Proteins. 2009. PMID: 19705488

4

Bayesian estimation of NMR restraint potential and weight: a validation on a representative set of protein structures.

Bernard A, Vranken WF, Bardiaux B, Nilges M, Malliavin TE. Bernard A, et al. Among authors: nilges m. Proteins. 2011 May;79(5):1525-37. doi: 10.1002/prot.22980. Epub 2011 Mar 1. Proteins. 2011. PMID: 21365680

5

Functional motions modulating VanA ligand binding unraveled by self-organizing maps.

Bouvier G, Duclert-Savatier N, Desdouits N, Meziane-Cherif D, Blondel A, Courvalin P, Nilges M, Malliavin TE. Bouvier G, et al. Among authors: nilges m. J Chem Inf Model. 2014 Jan 27;54(1):289-301. doi: 10.1021/ci400354b. Epub 2014 Jan 15. J Chem Inf Model. 2014. PMID: 24397493 Free article.

6

Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa:d-Lac Ligase VanA.

Duclert-Savatier N, Bouvier G, Nilges M, Malliavin TE. Duclert-Savatier N, et al. Among authors: nilges m. J Chem Inf Model. 2016 Sep 26;56(9):1762-75. doi: 10.1021/acs.jcim.6b00211. Epub 2016 Sep 12. J Chem Inf Model. 2016. PMID: 27579990 Free PMC article.

7

The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations.

Duclert-Savatier N, Martínez L, Nilges M, Malliavin TE. Duclert-Savatier N, et al. Among authors: nilges m. BMC Struct Biol. 2011 Nov 24;11:46. doi: 10.1186/1472-6807-11-46. BMC Struct Biol. 2011. PMID: 22115427 Free PMC article.

8

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.

Harigua-Souiai E, Cortes-Ciriano I, Desdouits N, Malliavin TE, Guizani I, Nilges M, Blondel A, Bouvier G. Harigua-Souiai E, et al. Among authors: nilges m. BMC Bioinformatics. 2015 Mar 21;16:93. doi: 10.1186/s12859-015-0518-z. BMC Bioinformatics. 2015. PMID: 25888251 Free PMC article.

9

Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information.

Cortes-Ciriano I, Bouvier G, Nilges M, Maragliano L, Malliavin TE. Cortes-Ciriano I, et al. Among authors: nilges m. J Chem Theory Comput. 2015 Jul 14;11(7):3446-54. doi: 10.1021/acs.jctc.5b00153. Epub 2015 Jun 3. J Chem Theory Comput. 2015. PMID: 26575778

10

quicksom: Self-Organizing Maps on GPUs for clustering of molecular dynamics trajectories.

Mallet V, Nilges M, Bouvier G. Mallet V, et al. Among authors: nilges m. Bioinformatics. 2021 Aug 4;37(14):2064-2065. doi: 10.1093/bioinformatics/btaa925. Bioinformatics. 2021. PMID: 33135048 Free PMC article.

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