| Year |
Citation |
Score |
| 2019 |
Angladon MA, Fossépré M, Leherte L, Vercauteren DP. Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study. Plos One. 14: e0213646. PMID 30870466 DOI: 10.1371/journal.pone.0213646 |
0.682 |
|
| 2016 |
Fossépré M, Leherte L, Laaksonen A, Vercauteren DP. Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor. Journal of Molecular Modeling. 22: 227. PMID 27566318 DOI: 10.1007/S00894-016-3092-Z |
0.699 |
|
| 2014 |
Fossépré M, Leherte L, Laaksonen A, Vercauteren DP. On the modularity of the intrinsic flexibility of the µ opioid receptor: a computational study. Plos One. 9: e115856. PMID 25549261 DOI: 10.1371/Journal.Pone.0115856 |
0.699 |
|
| 2012 |
Hubin PO, Jacquemin D, Leherte L, André J, Duin ACTv, Vercauteren DP. Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction Theoretical Chemistry Accounts. 131: 1261. DOI: 10.1007/S00214-012-1261-4 |
0.443 |
|
| 2011 |
Jacquemin D, Preat J, Perpète EA, Vercauteren DP, André J, Ciofini I, Adamo C. Absorption spectra of azobenzenes simulated with time-dependent density functional theory International Journal of Quantum Chemistry. 111: 4224-4240. DOI: 10.1002/Qua.22910 |
0.466 |
|
| 2009 |
Lucas AA, Derycke I, Lambin P, Vigneron JP, Leherte L, Elanany M, André JM, Larin AV, Vercauteren DP. Confinement in molecular sieves: The pioneering physical concepts Journal of Molecular Catalysis a: Chemical. 305: 16-23. DOI: 10.1016/J.Molcata.2009.02.040 |
0.5 |
|
| 2009 |
Vercauteren DP, Clementi E. Photoionization spectra of B-DNA and Z-DNA International Journal of Quantum Chemistry. 24: 11-30. DOI: 10.1002/Qua.560240706 |
0.363 |
|
| 2009 |
Clementi E, Corongiu G, Gratarola M, Habitz P, Lupo C, Otto P, Vercauteren D. Theoretical and computational chemistry of complex systems: Solvation of DNA and proteins International Journal of Quantum Chemistry. 22: 409-433. DOI: 10.1002/Qua.560220840 |
0.526 |
|
| 2008 |
André J, Jacquemin D, Perpete EA, Vercauteren DP, Wathelet V. Assessment Of The Accuracy Of Td-Dft Absorption Spectra: Substituted Benzenes Collection of Czechoslovak Chemical Communications. 73: 898-908. DOI: 10.1135/Cccc20080898 |
0.45 |
|
| 2007 |
Larin A, Mortier W, Vercauteren D. Quick Scheme for Evaluation of Atomic Charges in Arbitrary Aluminophosphate Sieves on the Basis of Electron Densities Calculated with DFT Methods Journal of Computational Chemistry. 28: 1695-1703. PMID 17342708 DOI: 10.1002/Jcc.20660 |
0.301 |
|
| 2007 |
Larin A, Trubnikov D, Vercauteren D. The Cumulative Coordinate Method for Describing the Electrostatic Potential and Field in Silica Zeolite Polymorphs Russian Journal of Physical Chemistry A. 81: 2003-2015. DOI: 10.1134/S0036024407120175 |
0.317 |
|
| 2007 |
Briquet L, Vercauteren DP, André J, Perpète EA, Jacquemin D. On the geometries and UV/Vis spectra of substituted trans-azobenzenes Chemical Physics Letters. 435: 257-262. DOI: 10.1016/J.Cplett.2006.12.065 |
0.454 |
|
| 2006 |
Elanany M, Vercauteren D, Koyama M, Kubo M, Selvam P, Broclawik E, Miyamoto A. H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation-deprotonation Journal of Molecular Catalysis a-Chemical. 243: 1-7. DOI: 10.1016/J.Molcata.2005.08.014 |
0.311 |
|
| 2005 |
Larin A, Trubnikov D, Vercauteren D. Improvement of X‐ray diffraction geometries of water physisorbed in zeolites on the basis of periodic Hartree–Fock calculations International Journal of Quantum Chemistry. 102: 971-979. DOI: 10.1002/Qua.20463 |
0.33 |
|
| 2005 |
Larin A, Parbuzin V, Vercauteren D. Cumulative Coordinate Technique for Approximation of High Atomic Multipole Moments of Aluminophosphate Sieves on the Basis of Electron Densities Calculated With DFT Methods International Journal of Quantum Chemistry. 101: 807-818. DOI: 10.1002/Qua.20341 |
0.318 |
|
| 2004 |
Larin A, Porcher F, Aubert E, Souhassou M, Vercauteren D. Similarities between atomic properties in dense and open aluminophosphate sieves Studies in Surface Science and Catalysis. 154: 1230-1237. DOI: 10.1016/S0167-2991(04)80633-5 |
0.344 |
|
| 2003 |
Larin A, Trubnikov D, Vercauteren D. Influence of Hydrogen Bonding on the Properties of Water Molecules Adsorbed in Zeolite Frameworks International Journal of Quantum Chemistry. 92: 71-84. DOI: 10.1002/Qua.10496 |
0.337 |
|
| 2002 |
Larin A, Leherte L, Vercauteren D. Interaction between probe molecules and zeolites. Physical Chemistry Chemical Physics. 4: 2416-2423. DOI: 10.1039/B107243A |
0.304 |
|
| 2002 |
Larin A, Vercauteren D. Comparison of small size alumino-and borosilicates optimised by periodic Hartree-Fock Studies in Surface Science and Catalysis. 142: 1987-1994. DOI: 10.1016/S0167-2991(02)80378-0 |
0.325 |
|
| 1994 |
Moureau F, Wouters J, Vercauteren D, Collin S, Evrard G, Durant F, Ducrey F, Koenig J, Jarreau F. A reversible monoamine oxidase inhibitor, toloxatone: spectrophotometric and molecular orbital studies of the interaction with flavin adenine dinucleotide (FAD) European Journal of Medicinal Chemistry. 29: 269-277. DOI: 10.1016/0223-5234(94)90096-5 |
0.317 |
|
| 1993 |
Georges G, Vercauteren D, Evrard G, Durant F, George P, Wick A. Characterization of the physico-chemical properties of the imidazopyridine derivative Alpidem. Comparison with Zolpidem European Journal of Medicinal Chemistry. 28: 323-335. DOI: 10.1016/0223-5234(93)90149-9 |
0.344 |
|
| 1992 |
Gibon V, Norberg B, Vercauteren D, Evrard G, Durant F. X-ray crystal structure and electronic properties of SR 33557, a novel calcium channel blocker: reflections on the antagonist activity European Journal of Medicinal Chemistry. 27: 485-493. DOI: 10.1016/0223-5234(92)90182-Z |
0.338 |
|
| 1992 |
Moureau F, Wouters J, Vercauteren D, Collin S, Evrard G, Durant F, Ducrey F, Koenig J, Jarreau F. A reversible monoamine oxidase inhibitor, toloxatone: structural and electronic properties European Journal of Medicinal Chemistry. 27: 939-948. DOI: 10.1016/0223-5234(92)90026-W |
0.345 |
|
| 1992 |
Leherte L, Andre J, Derouane EG, Vercauteren DP. What does zeolitic water look like ? : modelization by molecular dynamics simulations International Journal of Quantum Chemistry. 42: 1291-1326. DOI: 10.1002/Qua.560420511 |
0.499 |
|
| 1991 |
Leherte L, André J, Derouane EG, Vercauteren DP. Self-diffusion of water into a ferrierite-type zeolite by molecular dynamics simulations Journal of the Chemical Society, Faraday Transactions. 87: 1959-1970. DOI: 10.1039/Ft9918701959 |
0.486 |
|
| 1991 |
Leherte L, Andre J, Derouane EG, Vercauteren DP. Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations Computational Biology and Chemistry. 15: 273-285. DOI: 10.1016/0097-8485(91)80016-F |
0.508 |
|
| 1990 |
Fornili SL, Vercauteren DP, Clementi E. Water structure in the Gramicidin A transmembrane channel. Journal of Biomolecular Structure & Dynamics. 1: 1281-97. PMID 6086054 DOI: 10.1080/07391102.1984.10507517 |
0.464 |
|
| 1990 |
Georges G, Vercauteren DP, Vanderveken DJ, Horion R, Evrard G, Fripiat JG, Andre J, Durant F. Structural and electronic analysis of peripheral benzodiazepine ligands: Description of the pharmacophoric elements for their receptors International Journal of Quantum Chemistry. 38: 1-25. DOI: 10.1002/Qua.560381705 |
0.449 |
|
| 1989 |
Leherte L, Vercauteren DP, Derouane EG, Lie GC, Clementi E, Andre J-. Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation Studies in Surface Science and Catalysis. 49: 773-783. DOI: 10.1016/S0167-2991(08)61964-3 |
0.476 |
|
| 1989 |
Leherte L, Andre J, Vercauteren D, Derouane EG. Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation Journal of Molecular Catalysis. 54: 426-438. DOI: 10.1016/0304-5102(89)80157-9 |
0.523 |
|
| 1988 |
Boulanger T, Vercauteren DP, Durant F, Andre J. 3- and 5-Isoxazolol zwitterions: A model of interaction with the GABA-A receptor relating to agonism and antagonism International Journal of Quantum Chemistry. 34: 149-165. DOI: 10.1002/Qua.560340714 |
0.469 |
|
| 1987 |
Boulanger T, Vercauteren DP, Durant F, Andre J. 3- and 5-isoxazolol zwitterions: an ab initio molecular orbital study relating to GABA agonism and antagonism. Journal of Theoretical Biology. 127: 479-489. PMID 2832660 DOI: 10.1016/S0022-5193(87)80144-3 |
0.461 |
|
| 1986 |
Swaminathan PK, Vercauteren DP, Kim KS, Clementi E. Interaction of phospholipids (Lysophosphatidylethanolamines) with water and sodium cation Journal of Biological Physics. 14: 49-56. DOI: 10.1007/Bf01858693 |
0.519 |
|
| 1985 |
Kim KS, Vercauteren DP, Welti M, Chin S, Clementi E. Interaction of K+ ion with the solvated gramicidin A transmembrane channel. Biophysical Journal. 47: 327-35. PMID 2579687 DOI: 10.1016/S0006-3495(85)83923-0 |
0.491 |
|
| 1984 |
Fornili SL, Vercauteren DP, Clementi E. Water structure in the Gramicidin A transmembrane channel. Biochimica Et Biophysica Acta. 771: 151-64. PMID 6200136 DOI: 10.1016/0005-2736(84)90527-3 |
0.457 |
|
| 1984 |
André JM, Vercauteren DP, Street GB, Brédas JL. Electronic properties of polypyrrole: An ab initio Hartree–Fock study The Journal of Chemical Physics. 80: 5643-5648. DOI: 10.1063/1.446630 |
0.533 |
|
| 1984 |
Fornili SL, Migliore M, Vercauteren DP, Clementi E. MONTE CARLO SIMULATION OF WATER INTERACTION WITH GRAMICIDIN A TRANSMEMBRANE CHANNEL : HYDROGEN BOND ANALYSIS Le Journal De Physique Colloques. 45: C7-219-C7-223. DOI: 10.1051/JPHYSCOL:1984724 |
0.431 |
|
| 1984 |
Fornili S, Vercauteren D, Clementi E. Water structure in the gramicidin a transmembrane channel Journal of Molecular Catalysis. 23: 341-356. DOI: 10.1016/0304-5102(84)80020-6 |
0.397 |
|
| 1984 |
André JM, Vercauteren DP, Bodart VP, Fripiat JG. Ab initiocalculations of the electronic structure of helical polymers Journal of Computational Chemistry. 5: 535-547. DOI: 10.1002/jcc.540050606 |
0.42 |
|
| 1984 |
André J, Vercauteren DP, Fripiat JG. Electron density and related properties in stereoregular polymers and biopolymers Journal of Computational Chemistry. 5: 349-352. DOI: 10.1002/jcc.540050411 |
0.415 |
|
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