List of works - Frank C Pickard

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

scientific article published on 19 October 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.

scientific article published on 30 September 2016

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

scientific article published on 27 September 2016

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

scientific article published on 12 January 2017

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

scientific article

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

scientific article published on 22 August 2016

An empirical extrapolation scheme for efficient treatment of induced dipoles.

scientific article published on October 2016

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

scientific article published on 19 September 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

scientific article published in Nature

Characterization of the HSiN_HNSi system in its electronic ground state

scientific article

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

scientific article published on 03 September 2012

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

scientific article published on 21 December 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

scientific article published on 23 November 2015

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

scientific article published on December 2008

Efficient treatment of induced dipoles

scientific article published in August 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

scientific article published on October 2016

Machine Learning Force Field Parameters from Ab Initio Data.

scientific article published on 11 August 2017

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

scientific article published in October 2017

Molecular Multipole Potential Energy Functions for Water

scientific article published on 12 November 2015

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

scientific article published on 18 May 2015

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

scientific article published in February 2006

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

scientific article

Structural Modulation of Human Amylin Protofilaments by Naturally-Occurring Mutations

scientific article

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

scientific article

List of works by 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