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QM/AMOEBA description of properties and dynamics of embedded molecules

M. Nottoli, M. Bondanza, P. Mazzeo, L. Cupellini, C. Curutchet, D. Loco, L. Lagardère, J. Piquemal, B. Mennucci, and F. Lipparini. WIREs Computational Molecular Science, (June 2023)
DOI: 10.1002/wcms.1674

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Philip Russ University of Stuttgart

Philip Dörge University of Stuttgart

Univ. -Prof. Dr. -Ing. Philip Leistner University of Stuttgart

Philip Reitinger University of Stuttgart

Philip Leistner

Other publications of authors with the same name

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.M. Devereux, N. Gresh, J. Piquemal, and M. Meuwly. Journal of Computational Chemistry, 35 (21): 1577-1591 (2014)Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination.B. de Courcy, E. Derat, and J. Piquemal. Journal of Computational Chemistry, 36 (15): 1167-1175 (2015)Revisiting the geometry of nd10 (n+1)s0 M(H2O)p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).C. Gourlaouen, J. Piquemal, T. Saue, and O. Parisel. Journal of Computational Chemistry, 27 (2): 142-156 (2006)Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.C. Narth, L. Lagardère, É. Polack, N. Gresh, Q. Wang, D. Bell, J. Rackers, J. Ponder, P. Ren, and J. Piquemal. Journal of Computational Chemistry, 37 (5): 494-506 (2016)Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular SimulationsF. Aviat, A. Levitt, B. Stamm, Y. Maday, P. Ren, J. Ponder, L. Lagardere, and J. Piquemal. Journal of Chemical Theory and Computation, 13 (1): 180-190 (2017)Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.M. Harger, D. Li, Z. Wang, K. Dalby, L. Lagardère, J. Piquemal, J. Ponder, and P. Ren. Journal of Computational Chemistry, 38 (23): 2047-2055 (2017)Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review Article v1.0.L. Jolly, A. Duran, L. Lagardère, J. Ponder, P. Ren, and J. Piquemal. CoRR, (2019)Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.C. Roux, N. Gresh, L. Perera, J. Piquemal, and L. Salmon. Journal of Computational Chemistry, 28 (5): 938-957 (2007)A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-termsB. Stamm, L. Lagardère, É. Polack, Y. Maday, and J. Piquemal. The Journal of Chemical Physics, (Sep 28, 2018)How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening modelB. Stamm, L. Lagardère, G. Scalmani, P. Gatto, E. Cancès, J. Piquemal, Y. Maday, B. Mennucci, and F. Lipparini. International Journal of Quantum Chemistry, (August 2018)

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Disambiguation of "Piquemal, Jean‐Philip"

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QM/AMOEBA description of properties and dynamics of embedded molecules

Please choose a person to relate this publication to

Philip Russ University of Stuttgart

Philip Dörge University of Stuttgart

Univ. -Prof. Dr. -Ing. Philip Leistner University of Stuttgart

Philip Reitinger University of Stuttgart

Philip Leistner

Other publications of authors with the same name

Disambiguation

PUMA

Disambiguation of "Piquemal, Jean‐Philip"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML QM/AMOEBA description of properties and dynamics of embedded molecules

Please choose a person to relate this publication to

Philip Russ University of Stuttgart

Philip Dörge University of Stuttgart

Univ. -Prof. Dr. -Ing. Philip Leistner University of Stuttgart

Philip Reitinger University of Stuttgart

Philip Leistner

Other publications of authors with the same name

Disambiguation

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QM/AMOEBA description of properties and dynamics of embedded molecules