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Items: 1 to 50 of 51

1.

C-glyco"RGD" as αIIbβ3 and αvβ integrin ligands for imaging applications: Synthesis, in vitro evaluation and molecular modeling.

Vucko T, Pétry N, Dehez F, Lambert A, Monari A, Lakomy C, Lacolley P, Regnault V, Collet C, Karcher G, Pellegrini-Moïse N, Lamandé-Langle S.

Bioorg Med Chem. 2019 Jul 25. pii: S0968-0896(19)30873-9. doi: 10.1016/j.bmc.2019.07.039. [Epub ahead of print]

PMID:
31371219
2.

CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption Spectrum.

Pieri E, Ledentu V, Sahlin M, Dehez F, Olivucci M, Ferré N.

J Chem Theory Comput. 2019 Aug 13;15(8):4535-4546. doi: 10.1021/acs.jctc.9b00221. Epub 2019 Jul 2.

PMID:
31264415
3.

Hepatitis C virus sequence divergence preserves p7 viroporin structural and dynamic features.

Oestringer BP, Bolivar JH, Claridge JK, Almanea L, Chipot C, Dehez F, Holzmann N, Schnell JR, Zitzmann N.

Sci Rep. 2019 Jun 10;9(1):8383. doi: 10.1038/s41598-019-44413-x.

4.

Binding properties of the quaternary assembly protein SPAG1.

Chagot ME, Dos Santos Morais R, Dermouche S, Lefebvre D, Manival X, Chipot C, Dehez F, Quinternet M.

Biochem J. 2019 Jun 14;476(11):1679-1694. doi: 10.1042/BCJ20190198.

PMID:
31118266
5.

The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities.

Sarre A, Stelter M, Rollo F, De Bonis S, Seck A, Hognon C, Ravanat JL, Monari A, Dehez F, Moe E, Timmins J.

DNA Repair (Amst). 2019 Jun;78:45-59. doi: 10.1016/j.dnarep.2019.03.014. Epub 2019 Mar 28.

6.

Changes in Microenvironment Modulate the B- to A-DNA Transition.

Zhang H, Fu H, Shao X, Dehez F, Chipot C, Cai W.

J Chem Inf Model. 2019 May 28;59(5):2324-2330. doi: 10.1021/acs.jcim.8b00885. Epub 2019 Feb 28.

PMID:
30767527
7.

Enthalpy-Entropy Interplay in π-Stacking Interaction of Benzene Dimer in Water.

Lee H, Dehez F, Chipot C, Lim HK, Kim H.

J Chem Theory Comput. 2019 Mar 12;15(3):1538-1545. doi: 10.1021/acs.jctc.8b00880. Epub 2019 Feb 20.

PMID:
30721623
8.

Conformational transitions of the serotonin 5-HT3 receptor.

Polovinkin L, Hassaine G, Perot J, Neumann E, Jensen AA, Lefebvre SN, Corringer PJ, Neyton J, Chipot C, Dehez F, Schoehn G, Nury H.

Nature. 2018 Nov;563(7730):275-279. doi: 10.1038/s41586-018-0672-3. Epub 2018 Oct 31.

9.

Re-evaluating the p7 viroporin structure.

Oestringer BP, Bolivar JH, Hensen M, Claridge JK, Chipot C, Dehez F, Holzmann N, Zitzmann N, Schnell JR.

Nature. 2018 Oct;562(7727):E8-E18. doi: 10.1038/s41586-018-0561-9. Epub 2018 Oct 17. No abstract available.

PMID:
30333582
10.

Dynamics and interactions of AAC3 in DPC are not functionally relevant.

Kurauskas V, Hessel A, Dehez F, Chipot C, Bersch B, Schanda P.

Nat Struct Mol Biol. 2018 Sep;25(9):745-747. doi: 10.1038/s41594-018-0127-4. No abstract available.

11.

Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions.

Zhang H, Fu H, Shao X, Chipot C, Monari A, Dehez F, Cai W.

Phys Chem Chem Phys. 2018 Sep 12;20(35):22645-22651. doi: 10.1039/c8cp03836h.

PMID:
30132482
12.

Effects of hydration on the protonation state of a lysine analog crossing a phospholipid bilayer - insights from molecular dynamics and free-energy calculations.

Bonhenry D, Dehez F, Tarek M.

Phys Chem Chem Phys. 2018 Apr 4;20(14):9101-9107. doi: 10.1039/C8CP00312B.

PMID:
29565093
13.

Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies.

Chipot C, Dehez F, Schnell JR, Zitzmann N, Pebay-Peyroula E, Catoire LJ, Miroux B, Kunji ERS, Veglia G, Cross TA, Schanda P.

Chem Rev. 2018 Apr 11;118(7):3559-3607. doi: 10.1021/acs.chemrev.7b00570. Epub 2018 Feb 28. Review.

14.

How Detergent Impacts Membrane Proteins: Atomic-Level Views of Mitochondrial Carriers in Dodecylphosphocholine.

Kurauskas V, Hessel A, Ma P, Lunetti P, Weinhäupl K, Imbert L, Brutscher B, King MS, Sounier R, Dolce V, Kunji ERS, Capobianco L, Chipot C, Dehez F, Bersch B, Schanda P.

J Phys Chem Lett. 2018 Mar 1;9(5):933-938. doi: 10.1021/acs.jpclett.8b00269. Epub 2018 Feb 8.

15.

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

Zhang H, Gattuso H, Dumont E, Cai W, Monari A, Chipot C, Dehez F.

Molecules. 2018 Jan 25;23(2). pii: E228. doi: 10.3390/molecules23020228.

16.

Mitochondrial ADP/ATP Carrier in Dodecylphosphocholine Binds Cardiolipins with Non-native Affinity.

Dehez F, Schanda P, King MS, Kunji ERS, Chipot C.

Biophys J. 2017 Dec 5;113(11):2311-2315. doi: 10.1016/j.bpj.2017.09.019. Epub 2017 Oct 20.

17.

Deciphering the photosensitization mechanisms of hypericin towards biological membranes.

Gattuso H, Marazzi M, Dehez F, Monari A.

Phys Chem Chem Phys. 2017 Aug 30;19(34):23187-23193. doi: 10.1039/c7cp03723f.

PMID:
28820528
18.

Structural and energetic study of cation-π-cation interactions in proteins.

Pinheiro S, Soteras I, Gelpí JL, Dehez F, Chipot C, Luque FJ, Curutchet C.

Phys Chem Chem Phys. 2017 Apr 12;19(15):9849-9861. doi: 10.1039/c6cp08448f.

19.

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates.

Dehez F, Gattuso H, Bignon E, Morell C, Dumont E, Monari A.

Nucleic Acids Res. 2017 Apr 20;45(7):3654-3662. doi: 10.1093/nar/gkx148.

20.

Effect of Meso vs Macro Size of Hierarchical Porous Silica on the Adsorption and Activity of Immobilized β-Galactosidase.

Pavel IA, Prazeres SF, Montalvo G, Garcı A Ruiz C, Nicolas V, Celzard A, Dehez F, Canabady-Rochelle L, Canilho N, Pasc A.

Langmuir. 2017 Apr 4;33(13):3333-3340. doi: 10.1021/acs.langmuir.7b00134. Epub 2017 Mar 27.

PMID:
28301164
21.

Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations.

Gattuso H, Dumont E, Chipot C, Monari A, Dehez F.

Phys Chem Chem Phys. 2016 Dec 7;18(48):33180-33186.

PMID:
27892573
22.

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity.

Gattuso H, Durand E, Bignon E, Morell C, Georgakilas AG, Dumont E, Chipot C, Dehez F, Monari A.

J Phys Chem Lett. 2016 Oct 6;7(19):3760-3765. Epub 2016 Sep 13.

PMID:
27612215
23.

Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion.

Bignon E, Gattuso H, Morell C, Dehez F, Georgakilas AG, Monari A, Dumont E.

Nucleic Acids Res. 2016 Oct 14;44(18):8588-8599. Epub 2016 Sep 1.

24.

Assessing the physiological relevance of alternate architectures of the p7 protein of hepatitis C virus in different environments.

Holzmann N, Chipot C, Penin F, Dehez F.

Bioorg Med Chem. 2016 Oct 15;24(20):4920-4927. doi: 10.1016/j.bmc.2016.07.063. Epub 2016 Jul 29.

PMID:
27501910
25.

AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.

Ramadoss V, Dehez F, Chipot C.

J Chem Inf Model. 2016 Jun 27;56(6):1122-6. doi: 10.1021/acs.jcim.6b00162. Epub 2016 May 31.

PMID:
27214306
26.

Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane.

Bonhenry D, Tarek M, Dehez F.

J Chem Theory Comput. 2013 Dec 10;9(12):5675-84. doi: 10.1021/ct400576e. Epub 2013 Nov 23.

PMID:
26592298
27.

Dangerous liaisons between detergents and membrane proteins. The case of mitochondrial uncoupling protein 2.

Zoonens M, Comer J, Masscheleyn S, Pebay-Peyroula E, Chipot C, Miroux B, Dehez F.

J Am Chem Soc. 2013 Oct 9;135(40):15174-82. doi: 10.1021/ja407424v. Epub 2013 Sep 26.

PMID:
24021091
28.

An 'open' structure of the RecOR complex supports ssDNA binding within the core of the complex.

Radzimanowski J, Dehez F, Round A, Bidon-Chanal A, McSweeney S, Timmins J.

Nucleic Acids Res. 2013 Sep;41(16):7972-86. doi: 10.1093/nar/gkt572. Epub 2013 Jun 27.

29.

On the electroporation thresholds of lipid bilayers: molecular dynamics simulation investigations.

Polak A, Bonhenry D, Dehez F, Kramar P, Miklavčič D, Tarek M.

J Membr Biol. 2013 Nov;246(11):843-50. doi: 10.1007/s00232-013-9570-7. Epub 2013 Jun 19.

PMID:
23780415
30.

The substrate specificity of the human ADP/ATP carrier AAC1.

Mifsud J, Ravaud S, Krammer EM, Chipot C, Kunji ER, Pebay-Peyroula E, Dehez F.

Mol Membr Biol. 2013 Mar;30(2):160-8. doi: 10.3109/09687688.2012.745175. Epub 2012 Nov 23.

PMID:
23173940
31.

A Toolkit for the Analysis of Free-Energy Perturbation Calculations.

Liu P, Dehez F, Cai W, Chipot C.

J Chem Theory Comput. 2012 Aug 14;8(8):2606-16. doi: 10.1021/ct300242f. Epub 2012 Jul 31.

PMID:
26592106
32.

Impaired transport of nucleotides in a mitochondrial carrier explains severe human genetic diseases.

Ravaud S, Bidon-Chanal A, Blesneac I, Machillot P, Juillan-Binard C, Dehez F, Chipot C, Pebay-Peyroula E.

ACS Chem Biol. 2012 Jul 20;7(7):1164-9. doi: 10.1021/cb300012j. Epub 2012 Apr 20.

PMID:
22497660
33.

Solubilities inferred from the combination of experiment and simulation. Case study of quercetin in a variety of solvents.

Chebil L, Chipot C, Archambault F, Humeau C, Engasser JM, Ghoul M, Dehez F.

J Phys Chem B. 2010 Sep 30;114(38):12308-13. doi: 10.1021/jp104569k.

PMID:
20715800
34.

High-chloride concentrations abolish the binding of adenine nucleotides in the mitochondrial ADP/ATP carrier family.

Krammer EM, Ravaud S, Dehez F, Frelet-Barrand A, Pebay-Peyroula E, Chipot C.

Biophys J. 2009 Nov 18;97(10):L25-7. doi: 10.1016/j.bpj.2009.08.047.

35.

Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions.

Archambault F, Chipot C, Soteras I, Luque FJ, Schulten K, Dehez F.

J Chem Theory Comput. 2009 Jan 1;5(11):3022-3031.

36.

Binding of ADP in the mitochondrial ADP/ATP carrier is driven by an electrostatic funnel.

Dehez F, Pebay-Peyroula E, Chipot C.

J Am Chem Soc. 2008 Sep 24;130(38):12725-33. doi: 10.1021/ja8033087. Epub 2008 Aug 26.

PMID:
18729359
37.

Modeling membranes under a transmembrane potential.

Delemotte L, Dehez F, Treptow W, Tarek M.

J Phys Chem B. 2008 May 8;112(18):5547-50. doi: 10.1021/jp710846y. Epub 2008 Apr 16.

PMID:
18412411
38.

Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field.

Dehez F, Ángyán JG, Gutiérrez IS, Luque FJ, Schulten K, Chipot C.

J Chem Theory Comput. 2007 Nov;3(6):1914-26. doi: 10.1021/ct700156a.

PMID:
26636194
39.

Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations.

Soteras I, Curutchet C, Bidon-Chanal A, Dehez F, Ángyán JG, Orozco M, Chipot C, Luque FJ.

J Chem Theory Comput. 2007 Nov;3(6):1901-13. doi: 10.1021/ct7001122.

PMID:
26636193
40.

Energetics of ion transport in a peptide nanotube.

Dehez F, Tarek M, Chipot C.

J Phys Chem B. 2007 Sep 13;111(36):10633-5. Epub 2007 Aug 18.

PMID:
17705530
41.

Favorable entropy of aromatic clusters in thermophilic proteins.

Trebbi B, Dehez F, Fowler PW, Zerbetto F.

J Phys Chem B. 2005 Sep 29;109(38):18184-8.

PMID:
16853335
42.

Long-range electrostatic interactions in hybrid quantum and molecular mechanical dynamics using a lattice summation approach.

Dehez F, Martins-Costa MT, Rinaldi D, Millot C.

J Chem Phys. 2005 Jun 15;122(23):234503.

PMID:
16008458
43.

Entropy-driven translational isomerism: a tristable molecular shuttle.

Bottari G, Dehez F, Leigh DA, Nash PJ, Pérez EM, Wong JK, Zerbetto F.

Angew Chem Int Ed Engl. 2003;42(47):5886-9. No abstract available.

PMID:
14673927
44.

Unidirectional rotation in a mechanically interlocked molecular rotor.

Leigh DA, Wong JK, Dehez F, Zerbetto F.

Nature. 2003 Jul 10;424(6945):174-9.

PMID:
12853952
45.

Remarkable positional discrimination in bistable light- and heat-switchable hydrogen-bonded molecular shuttles.

Altieri A, Bottari G, Dehez F, Leigh DA, Wong JK, Zerbetto F.

Angew Chem Int Ed Engl. 2003 May 25;42(20):2296-300. No abstract available.

PMID:
12772167
46.

OPEP: a tool for the optimal partitioning of electric properties.

Angyán JG, Chipot C, Dehez F, Hättig C, Jansen G, Millot C.

J Comput Chem. 2003 Jun;24(8):997-1008.

PMID:
12720321
47.

[Use of isopropyl sulfones in leprosy. II. Therapeutic results].

FLOCH H, DEHEZ F.

Bull Soc Pathol Exot Filiales. 1956 Nov-Dec;49(6):1093-7. French. No abstract available.

PMID:
13426727
48.

[Use of isopropyl sulfones in leprosy. I. Mechanism of action].

FLOCH H, DEHEZ F.

Bull Soc Pathol Exot Filiales. 1956 Nov-Dec;49(6):1089-92. French. No abstract available.

PMID:
13426726
49.

[A single weekly oral dose of a sulfone-mère and dipropyl sulfone mixture as possible therapy in leprosy].

FLOCH H, DEHEZ F, MAILLOUX M.

Bull Soc Pathol Exot Filiales. 1956 Sep-Oct;49(5):855-67. French. No abstract available.

PMID:
13413618
50.

[Retarded action of sulfones in oral weekly therapy of leprosy].

FLOCH H, DEHEZ F, MAILLOUX M.

Publ Inst Pasteur Guyane Fr Inini. 1956 Sep;17(407):1-12. French. No abstract available.

PMID:
13412157

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