Structural and Computational Biology and Biophysics

About Us

Purdue Biological Sciences has a strong legacy in protein science and structural biology, defined by the pioneering work of the late Professor Emeritus Michael G. Rossmann, who solved the first atomic-resolution structure of a human rhinovirus and established Purdue as a global hub for crystallography and structural virology. Today, Purdue continues to build on that legacy with a new generation of scientists advancing cryo-electron microscopy, molecular dynamics, and AI-based modeling of protein structure and function. These faculty lead cross-cutting efforts that bridge structure with function, drug design, synthetic biology, and host-pathogen interactions, powering the biotechnology revolution from atomic detail to cellular and therapeutic outcomes.

Research

The Structural and Computational Biology and Biophysics Research Area comprises faculty with interests at the molecular level (that is, at the cellular level and below). Research includes topics such as:

determination of protein and nucleic acid structures
the structure and mechanism of protein and RNA enzymes (including proteins involved in cancer)
membrane biochemistry and the structure of membrane proteins
structures of macromolecular complexes
study of the structure and mechanism of viruses (including emerging pathogens such as West Nile and Dengue viruses)
experimental and computational investigation of macromolecular interactions
regulation of gene expression by epigenetic mechanisms such as chromosomal and nucleosomal structure
the structure and function of plant cell walls and cytoskeleton
response of cells to high salinity stress
genomics, transcriptomics, proteomics, systematics, and computational systems biology and other topics at the interface of experiment and computation

This group uses a wide variety of experimental approaches ranging from X-ray crystallography, NMR, Cryo-electron microscopy, electron tomography, and advanced spectroscopic techniques for examining and determining molecular structures, to computational techniques as they apply to nucleic acid and protein structures, bioinformatics, genomics and systems biology including molecular dynamics, machine learning, and network analysis.

Graduate students in this area necessarily come from diverse backgrounds, since few undergraduate programs provide broad training opportunities in areas such as structural or computational biology.

We provide training to students with undergraduate backgrounds ranging from biology and molecular biology to chemistry, physics, and computer science, and encourage applications from students with backgrounds outside of traditional biology programs.

Faculty and students in the group participate in a large number of interdisciplinary activities and shared resources including the Purdue Cryo-EM Facility, Purdue Center for Cancer Research, Center for Basic and Applied Membrane Sciences, Energy Center, the Purdue Institute of Inflammation, Immunology, and Infectious Disease (PI⁴D), the Bindley Bioscience Center, and the Markey Center for Structural Biology.

Foundational Discoveries and Seminal Contributions

First Atomic Structure of a Human Rhinovirus

Michael G. Rossmann solved the first high-resolution structure of a human rhinovirus, laying the groundwork for modern structural virology.

Discovery of the “Rossmann Fold”

A fundamental structural motif found in many nucleotide-binding proteins. It remains one of the most common and essential folds described in protein biology.

Development of Molecular Replacement Methodology

Michael G. Rossmann’s molecular replacement techniques revolutionized X-ray crystallography, enabling rapid structure determination. Today, approximately 85% of structures in the Protein Data Bank are solved using this approach.

Understanding the Structures of CRISPR-Cas Surveillance Complexes

Leifu Chang and collaborators contributed to understanding how CRISPR systems recognize and cleave genetic targets—critical for safe gene editing technologies.

Structural Insights into Flaviviruses (Zika, Dengue, West Nile)

Richard Kuhn was among the first to elucidate the atomic structures of multiple flaviviruses, informing vaccine design and viral pathogenesis.

Pioneering Cryo-Electron Tomography in Native Cells

Lauren Ann Metskas is advancing visualization of protein assemblies in their native cellular environment using cryo-ET, shedding light on dynamic intracellular complexes with unprecedented resolution.

Decoding GPCR and G-protein Complexes for Drug Targeting

John Tesmer has made landmark contributions to the structural biology of GPCR signaling, solving key protein complexes involved in cardiovascular and immune signaling, enabling rational drug design.

Pioneering Work in Membrane Protein Biogenesis

Nick Noinaj revealed the architecture of key transport systems in Gram-negative bacteria and plant plastids, offering targets for antibiotics and biotechnological applications.

Understanding Dynamic Protein Systems Through Structural Biology

Ramaswamy Subramanian combines structural biology and biophysics to understand dynamic protein systems; integrates NMR and computational simulations.

AI-Driven Functional Annotation of Proteins

Daisuke Kihara developed groundbreaking computational methods for predicting protein function from structure and sequence—integrated into widely used databases and AI tools for systems biology.