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Pages

Posts

Sunday Recap

5 minute read

Published:

Sed helps me prepare files for ForceBalance

Sunday Recap

3 minute read

Published:

Soft memory limit exceeded

portfolio

Angular momentum fluctuations in molecular simulations

Published:

My first research project at Brown University when I was a first year Ph.D. student. I developed a phase transition diagnostic tool of 2D atomistic systems. In the image below you see the x and y coordinates of point particles that interact with a Lennard-Jones potential.

Large-deviations theory of liquid crystal molecules

Published:

The simplest phase transition that liquid crystals undergo is the isotropic -> nematic. Close to the nematic transition, the system forms domains that are very hard to quantify with molecular simulations.

Calculating the pKa of a ligand inside a protein

Published:

Computational titration of a small (~75 atoms) organic ligand, called Biliverdin (B part of image below) inside the fluorescent protein Sandercyanin (A part of image below). Biliverdin works as the chromophore and when it is inside the protein the pKa of the two propionic chains shifts dramatically.

Ab Initio Molecular Dynamics

Published:

The electrostatic potential of biliverdin as calculated with ab initio methods at the DFT level of theory.

publications

Paper Title Number 4

Published in GitHub Journal of Bugs, 2024

This paper is about fixing template issue #693.

Recommended citation: Your Name, You. (2024). "Paper Title Number 3." GitHub Journal of Bugs. 1(3).
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talks

teaching

Paper Review

Journal Club, University of North Carolina at Chapel Hill, Department of Chemistry, 2025

I reviewed this paper for the group. The main takehome messages are: