Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids

I announce a recent publication I worked on which examines the interactions between the sugar and lignin components of lignocellulose and offer some praise of the OpenBabel toolkit.

Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels

I give an overview of a recent publication I worked on which presents a low-cost method to compute electron affinities, ionization potentials, and excitation energies.

Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

I announce a new publication which explores the potential of linear scaling DFT for practical calculations.

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

I announce a new publication involving the development of new COVID-19 medicines.

Lennard Jones Potential

The Lennard-Jones potential is a well studied model potential describing the interaction of molecules. In this post, I will explore parameterizing the Lennard-Jones potential using Quantum Chemistry calculations.