Dr. Leslie Vogt-Maranto

My research uses enhanced sampling molecular dynamics (MD) techniques to study crystalline polymorphs. By coupling the system dynamics to extended variables that describe the shape of a unit cell or intra- and intermolecular conformations, MD can be used to determine the relative free energy of related structures.
I use both classical and ab initio MD to study molecular crystals.

My research experience includes running electronic structure calculations for small molecules during my graduate work (Aspuru-Guzik Group, Harvard University) and QM/MM calculations of the water-oxidizing cluster of photosynthetic proteins from my previous postdoc (Batista Group, Yale University).