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Lista de obras de Jean-Philip Piquemal

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

artículo científico publicado en 2016

A Simple Isomerization of the Purine Scaffold of a Kinase Inhibitor, Roscovitine, Affords a Four- to Seven-Fold Enhancement of Its Affinity for Four CDKs. Could This Be Traced Back to Conjugation-Induced Stiffenings/Loosenings of Rotational Barriers?

scientific article published on 12 July 2017

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.

artículo científico publicado en 2014

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids.

artículo científico publicado en 2018

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

artículo científico publicado en 2018

AMOEBA+ Classical Potential for Modeling Molecular Interactions

artículo científico publicado en 2019

An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

artículo científico publicado en 2022

An optimized charge penetration model for use with the AMOEBA force field.

artículo científico publicado en 2016

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields

artículo científico publicado en 2021

Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination

artículo científico publicado en 2015

Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry

artículo científico publicado en 2017

Capturing Many-Body Interactions with Classical Dipole Induction Models

artículo científico publicado en 2017

Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential

artículo científico publicado en 2017

Characterizing Molecular Interactions in Chemical Systems

artículo científico publicado en 2014

Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown

artículo científico publicado en 2016

Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability

artículo científico publicado en 2014

Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”

scientific article published on 29 April 2021

Could the "Janus-like" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition?

artículo científico publicado en 2014

DFT-steric-based energy decomposition analysis of intermolecular interactions

article

Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations

artículo científico publicado en 2022

Elucidating the Phosphate Binding Mode of Phosphate-Binding Protein: The Critical Effect of Buffer Solution.

artículo científico publicado en 2018

Entasis through hook-and-loop fastening in a glycoligand with cumulative weak forces stabilizing Cu(I).

artículo científico publicado en 2015

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

artículo científico publicado en 2014

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

artículo científico publicado en 2015

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

artículo científico publicado en 2021

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

artículo científico publicado en 2017

Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

artículo científico publicado en 2014

Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential

artículo científico publicado en 2019

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

artículo científico publicado en 2021

Importance of backdonation in [M–(CO)]p+ complexes isoelectronic to [Au–(CO)]+

artículo científico publicado el 28 de septiembre de 2010

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.

artículo científico publicado en 2017

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.

artículo científico publicado en 2016

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

artículo científico publicado en 2019

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

artículo científico publicado el 2 de enero de 2012

Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field

artículo científico publicado en 2014

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

scientific article published on 29 May 2019

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

artículo científico publicado en 2019

New Way for Probing Bond Strength

scientific article published on 21 February 2020

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

artículo científico publicado en 2022

Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry

artículo científico publicado en 2023

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

artículo científico publicado el 13 de julio de 2010

Polarizable molecular dynamics in a polarizable continuum solvent

artículo científico publicado en 2015

Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters

artículo científico publicado en 2014

Preface: Special Topic: From Quantum Mechanics to Force Fields

artículo científico publicado en 2017

Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics

artículo científico publicado en 2019

QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

artículo científico publicado en 2018

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

artículo científico publicado en 2014

Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

artículo científico publicado en 2014

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

artículo científico publicado en 2020

Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

artículo científico publicado en 2015

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

artículo científico publicado en 2016

Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions

artículo científico publicado en 2020

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics

scientific article published on 20 July 2015

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

artículo científico publicado en 2017

The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir.

artículo científico publicado en 2017

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces

artículo científico publicado en 2017

Tinker 8: Software Tools for Molecular Design

scientific article published on 19 September 2018

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

artículo científico publicado en 2021

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

artículo científico publicado en 2017

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.

artículo científico publicado en 2017

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

scientific article published on 11 June 2019

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

artículo científico publicado en 2016

Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations

artículo científico publicado en 2020