Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
| Autor: | Filippo Lipparini, Louis Lagardère, Stefano Caprasecca, Jean-Philip Piquemal, Benedetta Mennucci, Daniele Loco |
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| Přispěvatelé: | University of Pisa - Università di Pisa, Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences du Calcul et des Données (ISCD), Université Pierre et Marie Curie - Paris 6 (UPMC)-Sorbonne Université (SU), University of Texas at Austin [Austin], Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), ANR-11-IDEX-0004,SUPER,Sorbonne Universités à Paris pour l'Enseignement et la Recherche(2011), Université Pierre et Marie Curie - Paris 6 (UPMC) |
| Rok vydání: | 2017 |
| Předmět: |
Electron density
Gaussian Molecular Dynamics Polarizable force field AMOEBA 010402 general chemistry QM/MM 01 natural sciences Quantum chemistry Force field (chemistry) symbols.namesake Molecular dynamics Polarizability Quantum mechanics 0103 physical sciences Physics::Chemical Physics Physical and Theoretical Chemistry 010304 chemical physics Chemistry Polarizable force fields 0104 chemical sciences Computer Science Applications [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Classical mechanics symbols Density functional theory |
| Zdroj: | Journal of Chemical Theory and Computation Journal of Chemical Theory and Computation, American Chemical Society, 2017, ⟨10.1021/acs.jctc.7b00572⟩ Journal of Chemical Theory and Computation, 2017, ⟨10.1021/acs.jctc.7b00572⟩ |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.7b00572 |
| Popis: | International audience; We present the implementation of a Born-Oppenheimer (BO) hybrid Quantum Mechan-ics/Molecular Mechanics (QM/MM) Molecular Dynamics (MD) strategy using Density Functional Theory (DFT) and the polarizable AMOEBA force field. This approach couples the Gaussian and Tinker suite of programs through a variational formalism allowing for a full self-consistent relaxation of both the AMOEBA induced dipoles and the DFT electronic density at each MD step. As the DFT SCF cycles are the limiting factor in terms of computational efforts and MD stability, we focus on the latter aspect and compare the Time-Reversible BO (TR– BO) and the Extended BO Lagrangian approaches (XL–BO) to the MD propagation. The XL–BO approach allows for stable, energy-conserving trajectories offering various perspectives for hybrid simulations using polarizable force fields. |
| Databáze: | OpenAIRE |
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