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Eleonora Gianti

Visiting Assistant Professor

Chemistry & Biochemistry


  2. Phone: (610) 957-6478
  3. Science Center 288
Eleonora Gianti, Chemistry & Biochemistry


Laurea (B.S. & M.S.), Biological Sciences, University of Pavia, Italy
Master’s Degree (First Level), Bioinformatics, University of Milano-Bicocca, Italy
M.S., Industrial Biotechnology, University of Milano-Bicocca, Italy
Ph.D., Biochemistry (Computational Drug Discovery), University of the Sciences, Philadelphia, PA
Post-doctoral Fellow, Computational Biophysics, Institute for Computational Molecular Science (ICMS), Temple University, Philadelphia, PA


Chem 10 (Foundations of Chemical Principles)
Chem 10 (Laboratory)
Chem 94 (Research Project)

Research Interests:

Research interests in Gianti Lab lie at the interface of computational (bio)chemistry and (bio)physics with drug discovery. Our work aims at addressing fundamental questions in the biomedical field and use this information to aid the discovery of new drug treatments for human diseases, such as cancer, chronic pain and viral infections, thus bridging the gap between basic research and applied biomedical discovery. To achieve so, our Lab focuses on applying and developing most-advanced and novel computational chemistry methods, including molecular dynamics (MD) simulations, homology modeling, virtual screening and other computer-aided drug discovery (CADD) approaches. Our research entails modeling and simulating biological systems of various size and complexity (from cytosolic proteins and enzymes to membrane-bound ion channels), resulting in computationally intensive calculations that are carried out through powerful computer clusters and high-performance computing (HPC) resources.


Representative Publications:

(*) Corresponding author.

Gianti, E. and Carnevale, V. “Computational Approaches to Studying Voltage Gated Ion Channels Modulation by General Anesthetics.” In: Chemical and Biochemical Approaches for the Study of Anesthetic Function, Part A. 2018, Methods in Enzymology, Elsevier. DOI:10.1016/bs.mie.2018.01.002.

Van Keulen, S.C.; Gianti, E., Carnevale V.; Klein, M.L.; Rothlisberger, U.; Delemotte, L. “Does proton conduction in the voltage-gated H+ channel hHv1 involve Grotthuss-like hopping via acidic residues?”. J Phys Chem B. 2017 DOI: 10.1021/acs.jpcb.6b08339. This article is part of Klaus Schulten Memorial Special Issue.

Gianti, E., Delemotte L.; Klein, M.L.; Carnevale, V. “On the role of water density fluctuations in the inhibition of a proton channel” Proceedings of the National Academy of Sciences Dec 2016, 113 (52) E8359-E8368; DOI: 10.1073/pnas.1609964114.

Gianti, E.* Messick, T.; Lieberman P.M. and Zauhar, R.J.*. “Computational analysis of EBNA1 “druggability” suggests novel insights for Epstein-Barr virus inhibitor design” J Comput Aided Mol Des 2016, 30: 285. DOI: 10.1007/s10822-016-9899-y.

Gianti, E., Carnevale, V.; DeGrado, W.F.; Klein, M.L.; Fiorin, G. “Hydrogen-Bonded Water Molecules in the M2 Channel of the Influenza A Virus Guide the Binding Preferences of Ammonium-Based Inhibitors” J. Phys. Chem. B, 2015, 119 (3), pp 1173–1183. DOI: 10.1021/jp506807y. This article is part of WL Jorgensen Festschrift Special Issue.

Wu, Y.; Canturk, B.; Hyunil, J.; Ma, C.; Gianti, E.; Fiorin, G.; Pinto, L.; Lamb, R.; Klein, M.L.; DeGrado, W.  Flipping in the Pore: Discovery of Dual Inhibitors that bind in different orientations to the wild-type versus the amantadine-resistant S31N mutant of the Influenza virus M2 proton channel. J. Am. Chem. Soc. 2014, DOI: 10.1021/ja508461m.