Advancing Computational and Structural Biology

Ambitious scientific undertakings require massive computing power.

Advances in research technologies and methods have led to a rapid increase in the size and complexity of scientific datasets. Present-day biologists and chemists are scrutinizing the structures of important enzymes at unprecedented levels of detail, modeling intricate molecular interactions, and sorting through enormous piles of genetic data. Researchers are also designing machine learning algorithms and other programs to assist scientists and clinicians with tasks like counting cells in microscope images or scouring MRI scans for signs of cancer. Such ambitious projects require large and readily accessible sources of computing power.

Given the ever-increasing needs of biomedical researchers for data processing and storage, the IRP continually strives to remain on the leading edge of computational and structural biology. The combined expertise of IRP researchers have contributed to remarkable accomplishments in these fields, including one of the greatest scientific endeavors in history, the Human Genome Project. More recently, IRP investigators have used advanced computational tools to track the activity of hundreds of neurons simultaneously, decipher the structure of an important hepatitis B protein, and simulate the behavior of cellular ion channels.

The IRP is committed to maintaining a collection of unparalleled computing assets to support data-intensive projects in genomics, chemistry, molecular modeling, biomedical imaging, and more. Central to this effort is a five-year initiative launched in 2014 to upgrade NIH’s own supercomputer, Biowulf, which became the first machine entirely dedicated to biomedical research to earn a place among the 100 most powerful supercomputers in the world. The state-of-the-art system allows IRP scientists to rapidly process huge datasets and offers hundreds of programs, packages, and databases to assist their research. The NIH’s National Center for Biotechnology Information also provides indispensable tools to researchers worldwide, including PubMed, GenBank, and the Genetic Testing Registry. Finally, bioinformatics and computational biology cores run by individual institutes provide unrivaled expertise and assistance to all IRP investigators.

With the latest technologies at their fingertips, IRP researchers are pushing forward in their fields by producing critical insights into human health and disease as well as major innovations in computational methodologies and analysis. The IRP takes advantage of cutting-edge computational tools to:

• Produce and scrutinize high-quality images of organs, cells, proteins, and more
• Simulate the behavior of biological systems and the interactions that take place within and between them
• Sift through enormous datasets containing information about the millions of genes, proteins, and chemicals that allow our bodies to function
• Discover the atomic structures of important biological molecules and investigate how their shapes influence their functions

Explore these pages for more information about the past, present, and future of IRP research on computational biology:

• Computational Biology Scientific Focus Area
• Structural Biology Scientific Focus Area
• Supercomputing at the NIH
• National Center for Biotechnology Information

Check out all 12 of the domains in which we are Accelerating Science to learn about how IRP scientists are tackling important biomedical challenges.