Team

Principal Investigator

Dan Gezelter

Principal Investigator
gezelter@nd.edu

Graduate Students

Ben Harless

  • Structure and Dynamics of water around the anti-freeze protein DAFP1
  • Binding energetics of DAFP1 to ice facets

bharless@nd.edu

Cody Drisko

  • Simulations of ionic conductivity in liquids
  • Developement of new reverse non-equilibrium molecular dynamics (RNEMD) methods

cdrisko@nd.edu

Anderson Duraes

  • Vortex separation of enantiomers
  • Reverse non-equilibrium molecular dynamics (RNEMD)

adasilv3@nd.edu

 

Sydney Shavalier

  • Simulations of thermal transport from polarizable metal nanoparticles

sshavali@nd.edu

 

Undergraduate Students

Chelsea Popoola

  • Calculations of molecular pitch for vortex separation of enantiomers
  • Class 2 force field development

cpopoola@nd.edu

Jasmine Sindelar

  • Water structure and dynamics around small molecule cryoprotectants
  • Molecular dynamics simulations of transition metal / ligand complexes

jsindela@nd.edu

High School Students

Andrew Kaboski

  • Non-Equilibrium Molecular Dynamics (NEMD) simulations of ionic conductivity

akaboski@nd.edu

Previous Members