Ab Initio Molecular Dynamics
Published:
The electrostatic potential of biliverdin as calculated with ab initio methods at the DFT level of theory. 
Portfolio
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. 
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. 
Large-deviations theory of polymer end-to-end distances
Published:
The distribution of polymer sizes can be imagined as self-avoiding random walks. 
Statistical mechanics of lattice models
Published:
Lattice models like the Ising and the XY model provide a playground for rigorous statistical mechanical analysis. 
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. 
Molecular Dynamics simulations of polymer coated magnetic nanoparticles interfacing with lipid bilayers
Published:
This is the work I did as an undergrad in the University of Athens, Greece. I like to keep it in my portfolio to remind myself were I started and how far I have come in my research journey. 