Gustavo E. Lopez 

Professor, Physical Chemistry
Office: Davis Hall , Room 302


  • B.S., University of Puerto Rico, at Humacao, 1982
  • Ph.D., University of Massachusetts, at Amherst, 1993
  • Postdoctoral Fellow, University of Rhode Island, Kingston, 1993

Research Synopsis

My research group has been working in the development and application of computational techniques to describe systems in condensed phase.  Examples of such systems are atomic and molecular nanostructured materials, confined fluids, polymeric materials and proton wires.  In recent years, we have been working in the computational study of biomolecular systems in different biological environments.


Peer-reviewed publications in the last five years

  • Molecular dynamics of surfactant protein C (SP-C): From single molecule to heptameric aggregates, Ramirez, E., Santana, A., Cruz, A., and López, G.E., Biophys. J. 2006, 90, 2698.
  • Electrochemistry and [60]fullerene displacement reactions of (dihapto-[60]fullerene) pentacarbonyl metal(0) (M = Cr, Mo, W), Elvin Igartúa-Nieves, Yessenia Ocasio-Delgado, María D. L. A. Torres-Castillo, Omar Rivera-Betancourt, José A. Rivera-Pagán, Diana Rodriguez, Gustavo E. López and José E. Cortés-Figueroa, Dalton Trans., 2007, 1293.
  • Liquid-liquid equilibrium in model surfactant, Ramirez, E., Santana, A., Cruz, A., and López, G.E., J. Chem. Phys. 2007, 127, 224705
  • Isotopic effect in the solid-liquid line of quantum clusters, Ramirez, E., and López, G.E., Mol. Phys. 2007, 105, 2399.
  • Study of magnesium diboride clusters using hybrid density functional theory, Ramirez, E., Santana, A., Cruz, A., López, G.E., 2008, Research Lett. in Phys., Volume 2008, Article ID 879017, 4 pages doi:10.1155/2008/879017.
  • Effects of active site mutations in Hemoglobin I from Lucina pectinata: A molecular dynamic study, Ramírez, E., Cruz, A., Uchima, L., Santana, A., López-Garriga, J., López, G.E., Molecular Simulations 2008, 34, 715.
  • Computational model for the peptide-free conformation of class iI MHC proteins, Painter, C., Cruz, A., López, G.E., Stern, L.J., Zabala-Ruiz, Z. 2008, PLoS One., 3 (6):e2403 18545669.
  • Molecular dynamic study dynamics of subtilisin Carlsberg in aqueous and nonqueous solvents, Cruz, A., Ramirez, E., Santana, A., Barletta, G., López, G.E. 2009, Molecular Simulations, 35, 205.
  • Formation of an iron oxide bond in metal oxide nanoparticle: A Density Functional Theory study, López-Cruz, A., López G.E., 2009, Mol. Phys., 107, 1799.
  • Surface Aided Replica Exchange Monte Carlo Algorithm:  Application to the prewetting transition, Nieves, S., López, G.E., 2010, Mol. Phys., 108, 1539.

Last modified: Nov 1, 2013