List of works - Andrew C Simmonett

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 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

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

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

scientific article published on 23 November 2015

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

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

scientific article published in October 2017

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

scientific article published on 18 May 2015

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.

scientific article

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

scientific article

Psi4 1.4: Open-source software for high-throughput quantum chemistry

scientific article published on 01 May 2020

Psi4: an open-source ab initio electronic structure program

article

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

scientific article

Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

scientific article published on 23 February 2021

The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry

scientific article published on 12 May 2021

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

scientific article published on 15 April 2021

List of works by Andrew C Simmonett

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

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

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

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

Efficient treatment of induced dipoles

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

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

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

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 1.4: Open-source software for high-throughput quantum chemistry

Psi4: an open-source ab initio electronic structure program

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory