Isabelle Demachy

Isabelle Demachy

UNVERIFIED PROFILE

Are you Isabelle Demachy?   Register this Author

Register author
Isabelle Demachy

Isabelle Demachy

Publications by authors named "Isabelle Demachy"

Are you Isabelle Demachy?   Register this Author

20Publications

292Reads

43Profile Views

Theoretical estimation of redox potential of biological quinone cofactors.

J Comput Chem 2017 07 3;38(18):1612-1621. Epub 2017 May 3.

Laboratoire de Chimie-Physique, Université Paris Sud, CNRS, UMR 8000. 15, rue Jean Perrin, 91405 Orsay, CEDEX, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/jcc.24802DOI Listing
July 2017

Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoB.

J Chem Theory Comput 2014 Nov;10(11):5036-46

Laboratoire de Chimie-Physique, Université Paris Sud , CNRS, UMR 8000, 15 rue Jean Perrin, 91405 Orsay CEDEX, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ct500173yDOI Listing
November 2014

Structural evidence for a two-regime photobleaching mechanism in a reversibly switchable fluorescent protein.

J Am Chem Soc 2013 Oct 7;135(42):15841-50. Epub 2013 Oct 7.

Université Grenoble Alpes , Institut de Biologie Structurale (IBS), F-38027 Grenoble, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ja406860eDOI Listing
October 2013

New insights into the mechanism of electron transfer within flavohemoglobins: tunnelling pathways, packing density, thermodynamic and kinetic analyses.

Phys Chem Chem Phys 2012 Oct 5;14(40):13872-80. Epub 2012 Sep 5.

Laboratoire de Chimie Physique-CNRS UMR 8000, Université Paris-Sud. Bât. 349-350, Campus d'Orsay. 15, avenue Jean Perrin, 91405 Orsay Cedex, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c2cp41261fDOI Listing
October 2012

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling.

J Chem Theory Comput 2012 Feb 10;8(2):418-27. Epub 2012 Jan 10.

Laboratoire de Chimie Physique, CNRS UMR 8000, Université Paris-Sud. Bât. 349 , Campus d'Orsay, 15 rue Jean Perrin, 91405 Orsay Cedex, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ct200570uDOI Listing
February 2012

Low-temperature chromophore isomerization reveals the photoswitching mechanism of the fluorescent protein Padron.

J Am Chem Soc 2011 Oct 22;133(41):16362-5. Epub 2011 Sep 22.

Pixel Team, IBS, Institut de Biologie Structurale Jean-Pierre Ebel, CEA, CNRS, Université Joseph Fourier, 41 rue Jules Horowitz, F-38027 Grenoble, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ja207001yDOI Listing
October 2011

Excited State Dynamics of the Green Fluorescent Protein on the Nanosecond Time Scale.

J Chem Theory Comput 2011 Jun 13;7(6):1990-7. Epub 2011 May 13.

Laboratoire de Chimie-Physique, UMR8000, CNRS, Université Paris-Sud 11 , 91405 Orsay Cedex, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ct200150rDOI Listing
June 2011

Relation between pH, structure, and absorption spectrum of Cerulean: a study by molecular dynamics and TD DFT calculations.

Proteins 2010 Mar;78(4):1040-54

Laboratoire de Chimie Physique, Université Paris-Sud and CNRS, Orsay F-91405, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/prot.22628DOI Listing
March 2010

Anisotropic united-atoms (AUA) potential for alcohols.

J Phys Chem B 2008 Aug 23;112(32):9853-63. Epub 2008 Jul 23.

Departament d'Enginyeria Quimica, ETSEQ, Universitat Rovira i Virgili, Avinguda dels Paisos Catalans, 26 Campus Sescelades, 43007 Tarragona, Spain.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp802282pDOI Listing
August 2008

Thermodynamics of water intrusion in nanoporous hydrophobic solids.

Phys Chem Chem Phys 2008 Aug 9;10(32):4817-26. Epub 2008 Jul 9.

Ecole nationale supérieure de chimie de Paris (Chimie ParisTech) and Université Pierre et Marie Curie-Paris 6, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/b807471bDOI Listing
August 2008

Molecular simulation studies of water physisorption in zeolites.

Phys Chem Chem Phys 2006 Dec 17;8(46):5396-406. Epub 2006 Oct 17.

Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS and Université Paris-Sud, F-91405, Orsay, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/b610621hDOI Listing
December 2006

Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study.

J Phys Chem B 2005 Dec;109(50):24071-6

Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS and Université Paris-Sud, 91405 Orsay, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp054168oDOI Listing
December 2005

Cyan fluorescent protein: molecular dynamics, simulations, and electronic absorption spectrum.

J Phys Chem B 2005 Dec;109(50):24121-33

Laboratoire de Chimie Physique, UMR 8000 CNRS-Université de Paris-Sud, 91405 Orsay Cedex, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp054656wDOI Listing
December 2005

Water condensation in hydrophobic nanopores.

Angew Chem Int Ed Engl 2005 Aug;44(33):5310-3

Laboratoire de Chimie Physique, CNRS and Université Paris-Sud, Orsay, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/anie.200501250DOI Listing
August 2005

Why [CpW(CO)3]+ reduces H2 to dihydride.

Chem Commun (Camb) 2003 Apr(7):850-1

Laboratoire de Chimie Physique, UMR 8000, Université Paris Sud 11, Centre d'Orsay, 91 405 Orsay Cedex, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/b301245jDOI Listing
April 2003

Favoring the cis Isomer in d(2) Octahedral Dioxo Complexes: Role of the Metal.

Inorg Chem 1997 Dec;36(25):5956-5958

Laboratoire de Chimie Théorique (URA 506), Bâtiment 490, Université de Paris-Sud, 91405 Orsay Cedex, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ic9704997DOI Listing
December 1997

Trans or (Unusual) Cis Geometry in d(2) Octahedral Dioxo Complexes. A DFT Study.

Inorg Chem 1996 Aug;35(17):5027-5031

Laboratoire de Chimie Théorique (URA 506), Bâtiment 490, Université de Paris-Sud, 91405 Orsay Cedex, France.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ic951523oDOI Listing
August 1996