A Structural Bioinformatics Laboratory at Rensselaer Polytechnic Institute investigating dynamic structure – function of proteins. Our work is a combination of computational methods using biophysical data to elucidate mechanisms of biological processes.

Research Highlights

Proposed mechanism by which FDA-approved hepatitis C virus (HCV) drugs synergize with the SARS-CoV-2 antiviral remdesivir

Hepatitis C virus drugs inhibit SARS-CoV-2 PLpro and act synergistically with the antiviral remdesivirCell Reports 2021

ArticlePress Release

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Comparison of (left) backbone and (right) sidechain structures of NMR (green) and AlphaFold2 model (blue) of CASP target T1055.


Welcome to Ms. Kassie Hooker, Master of Science in Clinical and Translational Research Sciences, University of Cincinnati, starting as Research Project Coordinator in our lab!

Welcome to Dr. Anna De Falco, Ph.D. in Chemistry, Pontifical Catholic University, Rio de Janeiro, Brazil and Masters Degree in Public Health, starting as Postdoctoral Associate in our lab!

Welcome to Dr. Namita Dube, Ph.D. in Computational Chemistry, University of Cambridge, starting as Research Scientist in our lab!

RPI Faculty Awarded Shared Instrument Grants for 800 MHz NMR System Upgrade and Helium Recovery System. Article.

Figure 1: (A,B) Predicted open and closed conformations of MipA. C. MipA open form modeled in a 128-molecule DPPC bilayer using GROMACS MD Software.
November 2022

RPI Researchers awarded Anton-2 supercomputer time by the National Research Council of the National Academy of Science for investigating structural dynamics of membrane proteins that underpin antibiotic resistance.

The goal is to investigate mechanisms of antimicrobial drug transport by Integral Membrane Protein MltA Interacting Protein (MipA) using microsec-long molecular dynamic simulations.

To learn more about this research featured in RPI News click the link below. https://news.rpi.edu/approach/2022/11/21-0