30 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Wu X, Hénin J, Baciou L, Baaden M, Cailliez F, de la Lande A. Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations. Frontiers in Chemistry. 9: 650651. PMID 34017816 DOI: 10.3389/fchem.2021.650651  0.523
2019 Mejía-Rodríguez D, de la Lande A. Multicomponent density functional theory with density fitting. The Journal of Chemical Physics. 150: 174115. PMID 31067862 DOI: 10.1063/1.5078596  0.728
2019 de la Lande A, Alvarez-Ibarra A, Hasnaoui K, Cailliez F, Wu X, Mineva T, Cuny J, Calaminici P, López-Sosa L, Geudtner G, Navizet I, Garcia Iriepa C, Salahub DR, Köster AM. Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review. Molecules (Basel, Switzerland). 24. PMID 31035516 DOI: 10.3390/Molecules24091653  0.631
2018 Wu X, Clavaguera C, Lagardère L, Piquemal JP, de la Lande A. AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms. Journal of Chemical Theory and Computation. 14: 2705-2720. PMID 29630819 DOI: 10.1021/Acs.Jctc.7B01128  0.486
2017 Wu X, Teuler JM, Cailliez F, Clavaguera C, Salahub DR, de la Lande A. Simulating Electron Dynamics in Polarizable Environments. Journal of Chemical Theory and Computation. PMID 28738144 DOI: 10.1021/Acs.Jctc.7B00251  0.55
2017 de la Lande A, Clavaguéra C, Köster A. On the accuracy of population analyses based on fitted densities(). Journal of Molecular Modeling. 23: 99. PMID 28255858 DOI: 10.1007/S00894-017-3264-5  0.528
2016 Gillet N, Berstis L, Wu X, Gajdos F, Heck A, de la Lande A, Blumberger J, Elstner M. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level. Journal of Chemical Theory and Computation. PMID 27611912 DOI: 10.1021/Acs.Jctc.6B00564  0.692
2016 de la Lande A, Ha-Thi MH, Chen S, Soep B, Shafizadeh N. Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling. Physical Chemistry Chemical Physics : Pccp. PMID 27270590 DOI: 10.1039/c6cp02304e  0.348
2015 Salahub DR, Noskov SY, Lev B, Zhang R, Ngo V, Goursot A, Calaminici P, Köster AM, Alvarez-Ibarra A, Mejía-Rodríguez D, ?ezá? J, Cailliez F, de la Lande A. QM/MM calculations with deMon2k. Molecules (Basel, Switzerland). 20: 4780-812. PMID 25786164 DOI: 10.3390/Molecules20034780  0.729
2015 Narth C, Gillet N, Cailliez F, Lévy B, de la Lande A. Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations. Accounts of Chemical Research. 48: 1090-7. PMID 25730126 DOI: 10.1021/Ar5002796  0.352
2014 Pilmé J, Luppi E, Bergès J, Houée-Lévin C, de la Lande A. Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin. Journal of Molecular Modeling. 20: 2368. PMID 25060148 DOI: 10.1007/S00894-014-2368-4  0.315
2013 Meliá C, Ferrer S, ?ezá? J, Parisel O, Reinaud O, Moliner V, de la Lande A. Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 17328-37. PMID 24259416 DOI: 10.1002/Chem.201301000  0.678
2012 Řezáč J, Lévy B, Demachy I, de la Lande A. Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling. Journal of Chemical Theory and Computation. 8: 418-27. PMID 26596593 DOI: 10.1021/Ct200570U  0.336
2012 de la Lande A, Babcock NS, Rezáč J, Lévy B, Sanders BC, Salahub DR. Quantum effects in biological electron transfer. Physical Chemistry Chemical Physics : Pccp. 14: 5902-18. PMID 22434318 DOI: 10.1039/C2Cp21823B  0.303
2011 de la Lande A, Salahub DR, Maddaluno J, Scemama A, Pilme J, Parisel O, Gerard H, Caffarel M, Piquemal JP. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. Journal of Computational Chemistry. 32: 1178-82. PMID 21387344 DOI: 10.1002/Jcc.21698  0.627
2011 Bonniard L, De La Lande A, Ulmer S, Piquemal JP, Parisel O, Gérard H. Competitive ligand/chelate binding in [Cu(TMPA)] + and [Cu(tren)] + based complexes Catalysis Today. 177: 79-86. DOI: 10.1016/J.Cattod.2011.07.015  0.633
2010 de la Lande A, Maddaluno J, Parisel O, Darden TA, Piquemal JP. Study of the docking of competitive inhibitors at a model of tyrosinase active site: insights from joint broken-symmetry/Spin-Flip DFT computations and ELF topological analysis. Interdisciplinary Sciences, Computational Life Sciences. 2: 3-11. PMID 20396590 DOI: 10.1007/S12539-010-0096-8  0.684
2009 Coquière D, de la Lande A, Parisel O, Prangé T, Reinaud O. Directional control and supramolecular protection allowing the chemo- and regioselective transformation of a triamine. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 11912-7. PMID 19777509 DOI: 10.1002/chem.200901020  0.618
2009 de la Lande A, Salahub D, Moliner V, Gérard H, Piquemal JP, Parisel O. Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere. Inorganic Chemistry. 48: 7003-5. PMID 19586039 DOI: 10.1021/Ic900567Z  0.614
2009 Over D, de la Lande A, Zeng X, Parisel O, Reinaud O. Replacement of a nitrogen by a phosphorus donor in biomimetic copper complexes: a surprising and informative case study with calix[6]arene-based cryptands. Inorganic Chemistry. 48: 4317-30. PMID 19425610 DOI: 10.1021/Ic802253T  0.645
2009 Coquière D, de la Lande A, Martí S, Parisel O, Prangé T, Reinaud O. Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex. Proceedings of the National Academy of Sciences of the United States of America. 106: 10449-54. PMID 19237564 DOI: 10.1073/Pnas.0811663106  0.638
2009 Paté F, Gérard H, Oulyadi H, de la Lande A, Harrison-Marchand A, Parisel O, Maddaluno J. Shuffling lithiated mixed aggregates: NMR and Car-Parrinello molecular dynamics reveal an unexpected associative pathway. Chemical Communications (Cambridge, England). 319-21. PMID 19209315 DOI: 10.1039/B814961E  0.591
2008 de la Lande A, Parisel O, Gérard H, Moliner V, Reinaud O. Theoretical exploration of the oxidative properties of a [(tren Me1)CuO2]+ adduct relevant to copper monooxygenase enzymes: insights into competitive dehydrogenation versus hydroxylation reaction pathways. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 6465-73. PMID 18512825 DOI: 10.1002/Chem.200701595  0.64
2008 Piquemal JP, Pilmé J, Parisel O, Gérard H, Fourré I, Bergés J, Gourlaouen C, De La Lande A, Van Severen MC, Silvi B. What can be learnt on biologically relevant systems from the topological analysis of the electron localization function? International Journal of Quantum Chemistry. 108: 1951-1969. DOI: 10.1002/Qua.21711  0.707
2008 De La Lande A, Gérard H, Parisel O. How to optimize a C-H cleavage with a mononuclear copper-dioxygen adduct? International Journal of Quantum Chemistry. 108: 1898-1904. DOI: 10.1002/Qua.21679  0.647
2007 de la Lande A, Martí S, Parisel O, Moliner V. Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge. Journal of the American Chemical Society. 129: 11700-7. PMID 17764178 DOI: 10.1021/Ja070329L  0.675
2007 de la Lande A, Moliner V, Parisel O. Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling. The Journal of Chemical Physics. 126: 035102. PMID 17249901 DOI: 10.1063/1.2423010  0.647
2007 de la Lande A, Fressigné C, Gérard H, Maddaluno J, Parisel O. First-principles molecular dynamics evaluation of thermal effects on the NMR (1)J(Li,C) spin-spin coupling. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 3459-69. PMID 17225217 DOI: 10.1002/Chem.200601108  0.623
2006 de la Lande A, Gérard H, Moliner V, Izzet G, Reinaud O, Parisel O. Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 593-608. PMID 16791643 DOI: 10.1007/S00775-006-0107-8  0.647
2006 Gérard H, de la Lande A, Maddaluno J, Parisel O, Tuckerman ME. Revisiting the structure of (LiCH3)n aggregates using Car-Parrinello molecular dynamics. The Journal of Physical Chemistry. A. 110: 4787-94. PMID 16599447 DOI: 10.1021/Jp056326H  0.599
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