Grudinin S - Search Results

1

Hydroxylation of Antitubercular Drug Candidate, SQ109, by Mycobacterial Cytochrome P450.

Bukhdruker S, Varaksa T, Grabovec I, Marin E, Shabunya P, Kadukova M, Grudinin S, Kavaleuski A, Gusach A, Gilep A, Borshchevskiy V, Strushkevich N. Bukhdruker S, et al. Among authors: grudinin s. Int J Mol Sci. 2020 Oct 16;21(20):7683. doi: 10.3390/ijms21207683. Int J Mol Sci. 2020. PMID: 33081390 Free PMC article.

2

Active state of sensory rhodopsin II: structural determinants for signal transfer and proton pumping.

Gushchin I, Reshetnyak A, Borshchevskiy V, Ishchenko A, Round E, Grudinin S, Engelhard M, Büldt G, Gordeliy V. Gushchin I, et al. Among authors: grudinin s. J Mol Biol. 2011 Sep 30;412(4):591-600. doi: 10.1016/j.jmb.2011.07.022. Epub 2011 Aug 4. J Mol Biol. 2011. PMID: 21840321 Free article.

3

X-ray structure of a CDP-alcohol phosphatidyltransferase membrane enzyme and insights into its catalytic mechanism.

Nogly P, Gushchin I, Remeeva A, Esteves AM, Borges N, Ma P, Ishchenko A, Grudinin S, Round E, Moraes I, Borshchevskiy V, Santos H, Gordeliy V, Archer M. Nogly P, et al. Among authors: grudinin s. Nat Commun. 2014 Jun 19;5:4169. doi: 10.1038/ncomms5169. Nat Commun. 2014. PMID: 24942835 Free article.

4

Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates.

Kadukova M, Grudinin S. Kadukova M, et al. Among authors: grudinin s. J Chem Inf Model. 2016 Aug 22;56(8):1410-9. doi: 10.1021/acs.jcim.5b00512. Epub 2016 Jul 21. J Chem Inf Model. 2016. PMID: 27405533

5

Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation.

Grudinin S, Kadukova M, Eisenbarth A, Marillet S, Cazals F. Grudinin S, et al. J Comput Aided Mol Des. 2016 Sep;30(9):791-804. doi: 10.1007/s10822-016-9976-2. Epub 2016 Oct 7. J Comput Aided Mol Des. 2016. PMID: 27718029

6

New Insights on Signal Propagation by Sensory Rhodopsin II/Transducer Complex.

Ishchenko A, Round E, Borshchevskiy V, Grudinin S, Gushchin I, Klare JP, Remeeva A, Polovinkin V, Utrobin P, Balandin T, Engelhard M, Büldt G, Gordeliy V. Ishchenko A, et al. Among authors: grudinin s. Sci Rep. 2017 Feb 6;7:41811. doi: 10.1038/srep41811. Sci Rep. 2017. PMID: 28165484 Free PMC article.

7

Mechanism of transmembrane signaling by sensor histidine kinases.

Gushchin I, Melnikov I, Polovinkin V, Ishchenko A, Yuzhakova A, Buslaev P, Bourenkov G, Grudinin S, Round E, Balandin T, Borshchevskiy V, Willbold D, Leonard G, Büldt G, Popov A, Gordeliy V. Gushchin I, et al. Among authors: grudinin s. Science. 2017 Jun 9;356(6342):eaah6345. doi: 10.1126/science.aah6345. Epub 2017 May 18. Science. 2017. PMID: 28522691

8

Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.

Kadukova M, Grudinin S. Kadukova M, et al. Among authors: grudinin s. J Comput Aided Mol Des. 2018 Jan;32(1):151-162. doi: 10.1007/s10822-017-0062-1. Epub 2017 Sep 14. J Comput Aided Mol Des. 2018. PMID: 28913782

9

Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.

Kadukova M, Grudinin S. Kadukova M, et al. Among authors: grudinin s. J Comput Aided Mol Des. 2017 Oct;31(10):943-958. doi: 10.1007/s10822-017-0068-8. Epub 2017 Sep 18. J Comput Aided Mol Des. 2017. PMID: 28921375

10

Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4.

Kadukova M, Chupin V, Grudinin S. Kadukova M, et al. Among authors: grudinin s. J Comput Aided Mol Des. 2020 Feb;34(2):191-200. doi: 10.1007/s10822-019-00263-3. Epub 2019 Nov 29. J Comput Aided Mol Des. 2020. PMID: 31784861

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