Selwa E - Search Results

1

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.

Selwa E, Martiny VY, Iorga BI. Selwa E, et al. J Comput Aided Mol Des. 2016 Sep;30(9):829-839. doi: 10.1007/s10822-016-9983-3. Epub 2016 Oct 3. J Comput Aided Mol Des. 2016. PMID: 27699554

2

Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 Dataset.

Martiny VY, Martz F, Selwa E, Iorga BI. Martiny VY, et al. Among authors: selwa e. J Chem Inf Model. 2016 Jun 27;56(6):996-1003. doi: 10.1021/acs.jcim.5b00337. Epub 2015 Oct 1. J Chem Inf Model. 2016. PMID: 26391724 Free article.

3

Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.

Selwa E, Elisée E, Zavala A, Iorga BI. Selwa E, et al. J Comput Aided Mol Des. 2018 Jan;32(1):273-286. doi: 10.1007/s10822-017-0054-1. Epub 2017 Sep 2. J Comput Aided Mol Des. 2018. PMID: 28865056

4

SAMPL6: calculation of macroscopic pK_a values from ab initio quantum mechanical free energies.

Selwa E, Kenney IM, Beckstein O, Iorga BI. Selwa E, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1203-1216. doi: 10.1007/s10822-018-0138-6. Epub 2018 Aug 6. J Comput Aided Mol Des. 2018. PMID: 30084080 Free PMC article.

5

Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations.

Chaput L, Selwa E, Elisée E, Iorga BI. Chaput L, et al. Among authors: selwa e. J Comput Aided Mol Des. 2019 Jan;33(1):93-103. doi: 10.1007/s10822-018-0161-7. Epub 2018 Sep 11. J Comput Aided Mol Des. 2019. PMID: 30206740 Free article.

6

Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.

Elisée E, Gapsys V, Mele N, Chaput L, Selwa E, de Groot BL, Iorga BI. Elisée E, et al. Among authors: selwa e. J Comput Aided Mol Des. 2019 Dec;33(12):1031-1043. doi: 10.1007/s10822-019-00232-w. Epub 2019 Nov 1. J Comput Aided Mol Des. 2019. PMID: 31677003 Free article.

7

Azetidinimines as a novel series of non-covalent broad-spectrum inhibitors of β-lactamases with submicromolar activities against carbapenemases KPC-2 (class A), NDM-1 (class B) and OXA-48 (class D).

Romero E, Oueslati S, Benchekroun M, D'Hollander ACA, Ventre S, Vijayakumar K, Minard C, Exilie C, Tlili L, Retailleau P, Zavala A, Elisée E, Selwa E, Nguyen LA, Pruvost A, Naas T, Iorga BI, Dodd RH, Cariou K. Romero E, et al. Among authors: selwa e. Eur J Med Chem. 2021 Jul 5;219:113418. doi: 10.1016/j.ejmech.2021.113418. Epub 2021 Apr 2. Eur J Med Chem. 2021. PMID: 33862516

8

Characterization of a membrane-active peptide from the Bordetella pertussis CyaA toxin.

Subrini O, Sotomayor-Pérez AC, Hessel A, Spiaczka-Karst J, Selwa E, Sapay N, Veneziano R, Pansieri J, Chopineau J, Ladant D, Chenal A. Subrini O, et al. Among authors: selwa e. J Biol Chem. 2013 Nov 8;288(45):32585-32598. doi: 10.1074/jbc.M113.508838. Epub 2013 Sep 24. J Biol Chem. 2013. PMID: 24064217 Free PMC article.

9

Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain.

Selwa E, Huynh T, Ciccotti G, Maragliano L, Malliavin TE. Selwa E, et al. Proteins. 2014 Oct;82(10):2483-96. doi: 10.1002/prot.24612. Epub 2014 Jun 9. Proteins. 2014. PMID: 24863163 Free article.

10

Differential role of calmodulin and calcium ions in the stabilization of the catalytic domain of adenyl cyclase CyaA from Bordetella pertussis.

Selwa E, Laine E, Malliavin TE. Selwa E, et al. Proteins. 2012 Apr;80(4):1028-40. doi: 10.1002/prot.24005. Epub 2012 Jan 9. Proteins. 2012. PMID: 22231172

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