Výsledky vyhledávání - "Pier Paolo Poier"

Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory

Autor: Pier Paolo Poier, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2023, pp.1609-1617. ⟨10.1021/acs.jpclett.2c03722⟩

International audience; We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism enabling to include van der Waals c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb1658f9c758dce95a07393482dd4d82
http://arxiv.org/abs/2210.09784

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Variational formulation of the bond capacity charge polarization model

Autor: Pier Paolo Poier

Publikováno v: The Journal of chemical physics. 156(10)

We present an alternative energy formulation of the bond capacity charge polarization model to be used in molecular dynamics simulations. The energy expression consists of a Coulombic charge–charge interaction contribution as well as a quadratic Co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fe8c502e1f6622698af21d79733b206
https://pubmed.ncbi.nlm.nih.gov/35291801

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Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory

Autor: Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩

International audience; Using a Deep Neuronal Network model (DNN) trained on the large ANI-1 data set of small organic molecules, we propose a transferable density-free many-body dispersion model (DNN-MBD). The DNN strategy bypasses the explicit Hirs

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::175f74cb9826f9aabd221ec4fb84524e

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O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

Autor: Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 8 (3), pp.1633-1645. ⟨10.1021/acs.jctc.1c01291⟩

International audience; We propose a new strategy to solve the Many-Body Dispersion (MBD) model by Tkatchenko, DiStasio Jr. and Ambrosetti. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large mo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e0ebda825ded86450f41bfa5879f439
https://hal.archives-ouvertes.fr/hal-03501135

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Molecular, Macromolecular, and Supramolecular Glucuronide Prodrugs: Lead Identified for Anticancer Prodrug Monotherapy

Autor: Pier Paolo Poier, Raoul Walther, Frederik Dagnæs-Hansen, Alexander N. Zelikin, Morten T. Jarlstad Olesen

Publikováno v: Olesen, M T J, Walther, R, Poier, P P, Dagnæs-Hansen, N F & Zelikin, A N 2020, ' Molecular, macromolecular, and supramolecular glucuronide prodrugs : Lead identified for anticancer prodrug monotherapy ', Angewandte Chemie International Edition, vol. 59, no. 19, pp. 7390-7396 . https://doi.org/10.1002/anie.201916124

In this work, a tumor growth intervention by localized drug synthesis within the tumor volume, using the enzymatic repertoire of the tumor itself, is presented. Towards the overall success, molecular, macromolecular, and supramolecular glucuronide pr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9c28de6f74a4cab5da5a00c68cb6d32
https://pubmed.ncbi.nlm.nih.gov/32073708

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Including implicit solvation in the bond capacity polarization model

Autor: Frank Jensen, Pier Paolo Poier

Publikováno v: Poier, P P & Jensen, F 2019, ' Including implicit solvation in the bond capacity polarization model ', Journal of Chemical Physics, vol. 151, no. 11, 114118 . https://doi.org/10.1063/1.5120873

We derive expressions corresponding to a coupling of the recently proposed Bond Capacity polarization model with implicit solvation by means of the generalized Born and conductor-like polarizable continuum models. The original bond capacity interacti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e58a6e2c2cb8761cf5e3f5db3698d6b6
https://pure.au.dk/ws/files/196175806/Including_implicit_solvation_in_the_bond_capacity_polarization_model.pdf

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Describing Molecular Polarizability by a Bond Capacity Model

Autor: Pier Paolo Poier, Frank Jensen

Publikováno v: Poier, P P & Jensen, F 2019, ' Describing Molecular Polarizability by a Bond Capacity Model ', Journal of Chemical Theory and Computation, vol. 15, no. 5, pp. 3093-3107 . https://doi.org/10.1021/acs.jctc.8b01215

We propose a bond capacity model for describing molecular polarization in force field energy functions at the charge-only level. Atomic charges are calculated by allowing charge to flow between atom pairs according to a bond capacity and a difference

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99865328f28ab096218f0719ca5b44e5
https://pure.au.dk/portal/da/publications/describing-molecular-polarizability-by-a-bond-capacity-model(c5773f33-e5b5-48df-a941-ba43ed7456f6).html

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Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

Autor: Frank Jensen, Louis Lagardère, Jean-Philip Piquemal, Pier Paolo Poier

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2019, ⟨10.1021/acs.jctc.9b00721⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00721⟩
Journal of Chemical Theory and Computation, American Chemical Society
Poier, P P, Lagardère, L, Piquemal, J P & Jensen, F 2019, ' Molecular Dynamics Using Nonvariational Polarizable Force Fields : Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model ', Journal of Chemical Theory and Computation, vol. 15, no. 11, pp. 6213-6224 . https://doi.org/10.1021/acs.jctc.9b00721

We extend the framework for polarizable force fields to include the case where the electrostatic multipoles are not determined by a variational minimization of the electrostatic energy. Such models formally require that the polarization response is c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64cffb360eb5b143166f93f6f666f706

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