Polystyrene Penetrates Lipid Vesicles
This video demonstrates a molecular dynamics simulation of a polystyrene nanoplastic particle penetrating a lipid vesicle. Two different viewpoints are…
Research goals
My current work is primarily aimed at developing novel techniques for calculating absolute and relative binding free energy values (ABFE and RBFE) of small molecules targeting both protein and nucleic acid targets. Curent developed methods are focused on using Machine Learning Potentials (MLPs) to correct dihedral parameters drug-like molecules, and novel workflows for free energy calculations using Amber molecular dynamics.
Past Directions:
- Water and aqueous solutions — Dynamical fluctuation theory, activation energies, hydrogen-bond exchanges, and the molecular origins of dynamics in liquid water.
- Lipid membranes and nanoplastics — how nanoparticles interact with and penetrate lipid vesicles as well as computational spectroscopy.
- About
Research interests, training, and the path through physics into computational chemistry. - Publications
Peer-reviewed articles, feature pieces, and cover articles on water and liquid dynamics. - Curriculum Vitae
Appointments, education, awards, and the full professional record (PDF).
Recent posts
Writing and research notes
NSF GRFP Annual Report: Year 2
During my second year of support from the NSF Graduate Research Fellowship Program (GRFP) I have made strides in my academic progress, my professional…
Towards an Understanding of the Activation Energies in Liquid Water
My research is focused on how the dynamical and structural prop- erties of liquids change with temperature (T) and pressure (p). Specifically, I have…
Why it matters: "On the temperature dependence of liquid structure"
In our recent paper, "On the temperature dependence of liquid structure" published here, we present a method for calculating temperature derivatives of…
NSF GRFP Annual Report: Year 1
As a part of the NSF Graduate Research Fellowship Program I am expected to prepare a report on my activities over the last year. It is supposed to be…
Building a Better Graduate Student Organization
Talking to other graduate students and professors at conferences over the last couple years I have realized that for the most part, STEM graduate…
Prename: A Better Rename
In this tutorial, I quickly run through how to get a better version of the rename utility in perl and use it to rename a series of files that have the…