Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models

Por Piquemal, Jean-Philip, Pilmé, Julien
Publicado em 2006

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

Por Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2006

Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete Functions

Por Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2006

Intermolecular electrostatic energies using density fitting

Por Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2005

Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential

Por Zhang, Jiajing, Yang, Wei, Piquemal, Jean-Philip, Ren, Pengyu
Publicado em 2012

Numerical Fitting of Molecular Properties to Hermite Gaussians

Por Cisneros, G. Andrés, Elking, Dennis, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2007

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand–Macromolecule Complexes. A Bottom-Up Strategy

Por Gresh*, Nohad, Cisneros, G. Andrés, Darden, Thomas A., Piquemal*, Jean-Philip
Publicado em 2007

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field

Por Wu, Johnny C., Piquemal, Jean-Philip, Chaudret, Robin, Reinhardt, Peter, Ren, Pengyu
Publicado em 2010

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

Por Duke, Robert E., Starovoytov, Oleg N., Piquemal, Jean-Philip, Cisneros, G. Andrés
Publicado no J Chem Theory Comput (2014)

Towards a force field based on density fitting

Por Piquemal, Jean-Philip, Cisneros, G. Andrés, Reinhardt, Peter, Gresh, Nohad, Darden, Thomas A.
Publicado em 2006

Revisiting H(2)O Nucleation around Au(+) and Hg(2+): The Peculiar “Pseudo-Soft” Character of the Gold Cation

Por Chaudret, Robin, Contreras-Garcia, Julia, Delcey, Mickaël, Parisel, Olivier, Yang, Weitao, Piquemal, Jean-Philip
Publicado em 2014

Gaussian Multipole Model (GMM)

Por Elking, Dennis M., Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A., Pedersen, Lee G.
Publicado em 2010

An Optimized Charge Penetration Model for Use with the AMOEBA Force Field

Por Rackers, Joshua A., Wang, Qiantao, Liu, Chengwen, Piquemal, Jean-Philip, Ren, Pengyu, Ponder, Jay W.
Publicado no Phys Chem Chem Phys (2016)

Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions

Por Gillet, Natacha, Chaudret, Robin, Contreras-Garcίa, Julia, Yang, Weitao, Silvi, Bernard, Piquemal, Jean-Philip
Publicado em 2012

LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields

Por Kratz, Eric G., Walker, Alice R., Lagardère, Louis, Lipparini, Filippo, Piquemal, Jean-Philip, Cisneros, G. Andrés
Publicado no J Comput Chem (2016)

Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs

Por Harger, Matthew, Li, Daniel, Wang, Zhi, Dalby, Kevin, Lagardère, Louis, Piquemal, Jean-Philip, Ponder, Jay, Ren, Pengyu
Publicado no J Comput Chem (2017)

NCIPLOT: a program for plotting non-covalent interaction regions

Por Contreras-García, Julia, Johnson, Erin R., Keinan, Shahar, Chaudret, Robin, Piquemal, Jean-Philip, Beratan, David N., Yang, Weitao
Publicado em 2011

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

Por Mu, Xiaojiao, Wang, Qiantao, Wang, Lee-Ping, Fried, Stephen D., Piquemal, Jean-Philip, Dalby, Kevin N., Ren, Pengyu
Publicado em 2014

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

Por Aviat, Félix, Levitt, Antoine, Stamm, Benjamin, Maday, Yvon, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip
Publicado no J Chem Theory Comput (2016)

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

Por Lagardère, Louis, Lipparini, Filippo, Polack, Étienne, Stamm, Benjamin, Cancès, Éric, Schnieders, Michael, Ren, Pengyu, Maday, Yvon, Piquemal, Jean-Philip
Publicado no J Chem Theory Comput (2014)