Research Interests

The Loverde laboratory utilizes all-atomistic (AA) and coarse-grained molecular dynamics (CG-MD) simulations, in combination with advanced sampling techniques, to investigate soft and biological materials.  We are interested in molecular self-assembly, interactions of polymeric and model cellular membranes with hydrophobic drugs, and development of multi-scale models for polymers/biopolymers.  We have a strong interest in the development of collaborations with both experimental and theoretical/computational groups.



  • M. Kang, S.M. Loverde, Molecular Simulation of the Concentration-Dependent Interaction of Hydrophobic Drugs with Model Membranes, Journal of Physical Chemistry B, 2014, Under Review,
  • S.M. Loverde, Molecular Simulation of the Transport of Drugs across Model Membranes, Journal of Physical Chemistry Letters, 2014, 5, 1659-1665
  • S.M. Loverde, Computer Simulation of Polymer and Biopolymer Self-Assembly for Drug Delivery, Molecular Simulation, 2014, 40, 794-801
  • W. Shinoda, D.E. Discher, M.L. Klein, S.M. Loverde, Probing the Structure of PEGylated-lipid Assemblies by Coarse-grained Molecular Dynamics, Soft Matter, 2013, 9, 11549-11556
  • S. M. Loverde, M.L. Klein, D.E. Discher, Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG‐MD) of Taxol in Worm‐Like PEG‐PCL Micelles, Advanced Materials, 2012, 24, 3823–3830


Job History

  • 2012 - Current : Assistant Professor of Chemistry, CSI
  • 2007 - 2012 : NIH NRSA Postdoctoral Fellow, University of Pennsylvania
  • 2001 - 2007 : PhD Materials Science and Engineering, Northwestern University