Publications by authors named "Mikolaj Feliks"

14Publications

On the control of the proton current in the voltage-gated proton channel Hv1.

Proc Natl Acad Sci U S A 2018 10 25;115(41):10321-10326. Epub 2018 Sep 25.

Department of Chemistry, University of Southern California, Los Angeles, CA 90089

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http://www.pnas.org/lookup/doi/10.1073/pnas.1809766115
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http://dx.doi.org/10.1073/pnas.1809766115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6187172PMC
October 2018

Predicting substituent effects on activation energy changes by static catalytic fields.

J Mol Model 2017 Dec 22;24(1):28. Epub 2017 Dec 22.

Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland.

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http://dx.doi.org/10.1007/s00894-017-3559-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5741779PMC
December 2017

Norovirus RNA-dependent RNA polymerase: A computational study of metal-binding preferences.

Proteins 2017 Aug 22;85(8):1435-1445. Epub 2017 Apr 22.

Dynamo Team/DYNAMOP Group, UMR5075, Université Grenoble I, CEA, CNRS, Institut de Biologie Structurale, 71 Avenue des Martyrs, CS 10090, Grenoble Cedex 9, 38044, France.

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http://dx.doi.org/10.1002/prot.25304DOI Listing
August 2017

Catalytic Mechanism of Peptidoglycan Deacetylase: A Computational Study.

J Phys Chem B 2017 01 27;121(1):89-99. Epub 2016 Dec 27.

Dynamo Team/DYNAMOP Group, UMR5075, Université Grenoble I, CEA, CNRS, Institut de Biologie Structurale , 71 Avenue des Martyrs, CS 10090, 38044 Grenoble Cedex 9, France.

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http://dx.doi.org/10.1021/acs.jpcb.6b10625DOI Listing
January 2017

Structural Determinants of Improved Fluorescence in a Family of Bacteriophytochrome-Based Infrared Fluorescent Proteins: Insights from Continuum Electrostatic Calculations and Molecular Dynamics Simulations.

Biochemistry 2016 08 29;55(31):4263-74. Epub 2016 Jul 29.

Université Grenoble Alpes , Institut de Biologie Structurale (IBS), F-38044 Grenoble, France.

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http://dx.doi.org/10.1021/acs.biochem.6b00295DOI Listing
August 2016

Pcetk: A pDynamo-based Toolkit for Protonation State Calculations in Proteins.

J Chem Inf Model 2015 Oct 4;55(10):2288-96. Epub 2015 Oct 4.

Université Grenoble Alpes, IBS , F-38044 Grenoble, France.

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http://dx.doi.org/10.1021/acs.jcim.5b00262DOI Listing
October 2015

Catalytic mechanism of the glycyl radical enzyme 4-hydroxyphenylacetate decarboxylase from continuum electrostatic and QC/MM calculations.

J Am Chem Soc 2013 Oct 24;135(39):14574-85. Epub 2013 Sep 24.

Computational Biochemistry, University of Bayreuth , Universitätsstrasse 30, BGI, 95447 Bayreuth, Germany.

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http://dx.doi.org/10.1021/ja402379qDOI Listing
October 2013

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.

J Comput Chem 2013 Aug 21;34(21):1797-9. Epub 2013 May 21.

Institute of Physical and Theoretical Chemistry, Department of Chemistry, Wrocław University of Technology, 50-370 Wrocław, Poland.

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http://dx.doi.org/10.1002/jcc.23326DOI Listing
August 2013

Glycerol dehydratation by the B12-independent enzyme may not involve the migration of a hydroxyl group: a computational study.

J Phys Chem B 2012 Jun 8;116(24):7076-87. Epub 2012 Jun 8.

Computational Biochemistry Group, University of Bayreuth, Universitätsstr. 30, BGI, 95447 Bayreuth, Germany.

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http://dx.doi.org/10.1021/jp301165bDOI Listing
June 2012

Structural basis for a Kolbe-type decarboxylation catalyzed by a glycyl radical enzyme.

J Am Chem Soc 2011 Sep 26;133(37):14666-74. Epub 2011 Aug 26.

Institute für Biologie, Strukturbiologie/Biochemie, Humboldt-Universität zu Berlin, D-10115 Berlin, Germany.

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http://dx.doi.org/10.1021/ja203344xDOI Listing
September 2011

The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity.

J Mol Model 2007 Jul 20;13(6-7):677-83. Epub 2007 Mar 20.

Department of Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland.

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http://dx.doi.org/10.1007/s00894-007-0193-8DOI Listing
July 2007

Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.

J Phys Chem B 2007 Mar 14;111(9):2404-8. Epub 2007 Feb 14.

Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217, USA.

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http://pubs.acs.org/doi/abs/10.1021/jp067741s
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http://dx.doi.org/10.1021/jp067741sDOI Listing
March 2007