Lista de obras - Frank C Pickard - Dominio Público Uruguay

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

artículo científico publicado en 2018

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

artículo científico publicado en 2016

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

artículo científico publicado en 2016

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

artículo científico publicado en 2017

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

artículo científico publicado en 2014

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

artículo científico publicado en 2016

An empirical extrapolation scheme for efficient treatment of induced dipoles.

artículo científico publicado en 2016

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

artículo científico publicado en 2016

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

scientific article published on 30 August 2016

Capture of hydroxymethylene and its fast disappearance through tunnelling

artículo científico publicado en 2008

Characterization of the HSiN_HNSi system in its electronic ground state

artículo científico publicado en 2009

Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

artículo científico publicado en 2012

Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.

artículo científico publicado en 2017

Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water

scientific article published on 01 January 2005

Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications

scientific article published on 01 June 2005

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

artículo científico publicado en 2015

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.

artículo científico publicado en 2008

Efficient treatment of induced dipoles

artículo científico publicado en 2015

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

scientific article published on 09 May 2019

Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

artículo científico publicado en 2016

Machine Learning Force Field Parameters from Ab Initio Data.

artículo científico

Mapping the Drude polarizable force field onto a multipole and induced dipole model.

artículo científico publicado en 2017

Molecular Multipole Potential Energy Functions for Water

artículo científico publicado en 2015

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions

artículo científico publicado en 2015

Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals.

artículo científico publicado en 2006

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

artículo científico publicado en 2014

Structural Modulation of Human Amylin Protofilaments by Naturally-Occurring Mutations

artículo científico publicado en 2018

Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding

artículo científico publicado en 2014

Lista de obras de Frank C Pickard

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

An empirical extrapolation scheme for efficient treatment of induced dipoles.

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Capture of hydroxymethylene and its fast disappearance through tunnelling

Characterization of the HSiN_HNSi system in its electronic ground state

Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.

Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water

Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.

Efficient treatment of induced dipoles

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

Machine Learning Force Field Parameters from Ab Initio Data.

Mapping the Drude polarizable force field onto a multipole and induced dipole model.

Molecular Multipole Potential Energy Functions for Water

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions

Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals.

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Structural Modulation of Human Amylin Protofilaments by Naturally-Occurring Mutations

Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding