Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
Chaudret, R, de Courcy, B, Contreras-García, J, Gloaguen, E, Zehnacker-Rentien, A, Mons, M, Piquemal, J.-P
Published in Physical chemistry chemical physics : PCCP (07.06.2014)
Published in Physical chemistry chemical physics : PCCP (07.06.2014)
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Journal Article
ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals
Lahouari, A., Piquemal, J.-P., Richardi, J.
Published in Journal of physical chemistry. C (25.01.2024)
Published in Journal of physical chemistry. C (25.01.2024)
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Journal Article
Capturing Many-Body Interactions with Classical Dipole Induction Models
Liu, Chengwen, Qi, Rui, Wang, Qiantao, Piquemal, J.-P, Ren, Pengyu
Published in Journal of chemical theory and computation (13.06.2017)
Published in Journal of chemical theory and computation (13.06.2017)
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Journal Article
Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory
Gloaguen, E, de Courcy, B, Piquemal, J.-P, Pilmé, J, Parisel, O, Pollet, R, Biswal, H. S, Piuzzi, F, Tardivel, B, Broquier, M, Mons, M
Published in Journal of the American Chemical Society (01.09.2010)
Published in Journal of the American Chemical Society (01.09.2010)
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Journal Article
Understanding Selectivity of Hard and Soft Metal Cations within Biological Systems Using the Subvalence Concept. 1. Application to Blood Coagulation: Direct Cation−Protein Electronic Effects versus Indirect Interactions through Water Networks
de Courcy, B, Pedersen, L. G, Parisel, O, Gresh, N, Silvi, B, Pilmé, J, Piquemal, J.-P
Published in Journal of chemical theory and computation (13.04.2010)
Published in Journal of chemical theory and computation (13.04.2010)
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Journal Article
Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes
Marjolin, A., Gourlaouen, C., Clavaguéra, C., Dognon, J.-P., Piquemal, J.-P.
Published in Chemical physics letters (20.03.2013)
Published in Chemical physics letters (20.03.2013)
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Journal Article
Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding
Cisneros, G. A., Tholander, S. Na-Im, Parisel, O., Darden, T. A., Elking, D., Perera, L., Piquemal, J.-P.
Published in International journal of quantum chemistry (2008)
Published in International journal of quantum chemistry (2008)
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Journal Article
Lead Substitution in Synaptotagmin: A Case Study
van Severen, M.-C, Piquemal, J.-P, Parisel, O
Published in The journal of physical chemistry. B (25.03.2010)
Published in The journal of physical chemistry. B (25.03.2010)
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Journal Article
What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?
Piquemal, J.-P., Pilmé, J., Parisel, O., Gérard, H., Fourré, I., Bergès, J., Gourlaouen, C., De La Lande, A., Van Severen, M.-C., Silvi, B.
Published in International journal of quantum chemistry (2008)
Published in International journal of quantum chemistry (2008)
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Journal Article
Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Zn-metalloenzyme: Insights from electron localization function
De Courcy, B., Gresh, N., Piquemal, J.-P.
Published in Interdisciplinary sciences : computational life sciences (01.03.2009)
Published in Interdisciplinary sciences : computational life sciences (01.03.2009)
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Journal Article
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
de la Lande, A., Maddaluno, J., Parisel, O., Darden, T. A., Piquemal, J. -P.
Published in Interdisciplinary sciences : computational life sciences (01.03.2010)
Published in Interdisciplinary sciences : computational life sciences (01.03.2010)
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Journal Article
Towards a force field based on density fitting
Piquemal, Jean-Philip, Cisneros, G Andrés, Reinhardt, Peter, Gresh, Nohad, Darden, Thomas A
Published in The Journal of chemical physics (14.03.2006)
Published in The Journal of chemical physics (14.03.2006)
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Journal Article
Sparse Quantum State Preparation for Strongly Correlated Systems
Feniou, C, Adjoua, O, Claudon, B, Zylberman, J, Giner, E, J -P Piquemal
Published in arXiv.org (02.03.2024)
Published in arXiv.org (02.03.2024)
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Journal Article
Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks
de Courcy, B, Pedersen, L G, Parisel, O, Gresh, N, Silvi, B, Pilmé, J, Piquemal, J-P
Published in Journal of chemical theory and computation (12.03.2010)
Published in Journal of chemical theory and computation (12.03.2010)
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Journal Article
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Loco, Daniele, Lagardère, Louis, Cisneros, Gérardo A, Scalmani, Giovanni, Frisch, Michael, Lipparini, Filippo, Mennucci, Benedetta, Piquemal, Jean-Philip
Published in Chemical science (Cambridge) (14.08.2019)
Published in Chemical science (Cambridge) (14.08.2019)
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Journal Article
Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation
L El Khoury, Jing, Z, Cuzzolin, A, Deplano, A, Loco, D, Sattarov, B, Hédin, F, Wendeborn, S, C Ho, D El Ahdab, Inizan, T Jaffrelot, Sturlese, M, Sosic, A, Volpiana, M, Lugato, A, Barone, M, Gatto, B, Macchia, M Ludovica, Bellanda, M, Battistutta, R, Salata, C, Kondratov, I, Iminov, R, Khairulin, A, Mykhalonok, Y, Pochepko, A, Chashka-Ratushnyi, V, Kos, I, Moro, S, Montes, M, Ren, P, Ponder, J W, Lagardère, L, J -P Piquemal, Sabbadin, D
Published in arXiv.org (24.01.2022)
Published in arXiv.org (24.01.2022)
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