UT Austin Welcomes New Faculty Dima Kozakov: Transforming the Use of AI in Drug Design

The Oden Institute for Computational Engineering and Sciences is excited to announce the appointment of Dima Kozakov as a tenured professor, beginning in Fall 2025. Kozakov will hold the W.A. “Tex” Moncrief, Jr. Chair in Computational Life Sciences and Biology with a joint appointment between the Oden Institute and the Department of Molecular Biosciences in the College of Natural Sciences at The University of Texas at Austin. Kozakov was previously at Stony Brook University where he was a professor in the Department of Applied Mathematics. 

Kozakov’s research team is at the forefront of developing a new generation of computational tools that are transforming drug design. His models integrate physics, artificial intelligence (AI) and computational biology to help explain the mechanisms of disease at the molecular level. These mechanisms allow for better prediction of the effects of therapeutic compounds on healthy and diseased cells. Software developed by his research lab is being employed by major pharmaceutical companies worldwide, especially in the field of cancer therapeutics.

“Our group focuses on two primary goals: first, to develop mathematically elegant deep learning architectures that integrate physical principles to model macromolecular structure and function at the genome scale; and second, to apply these approaches to advance our understanding of biological systems and design therapeutic molecules with precise biological and biomedical properties,” explained Kozakov. He hopes that enabling more accurate modeling of complex molecular interactions will significantly accelerate the drug discovery process, reduce costs, and unlock new possibilities for targeting diseases that have been historically difficult to treat.

Kozakov was recently awarded funding by the Cancer Prevention and Research Institute of Texas (CPRIT). The $6 million grant, which will be distributed over a five-year period, was awarded through CPRIT’s Recruitment of Established Investigators (REI) program and will help jumpstart a new research center at the Oden Institute focused on AI and Physics in Drug Discovery. With this funding, Kozakov aims to transform the way cancer therapeutics are discovered and designed. He hopes to accelerate the development of effective, personalized treatments for some of the most difficult-to-treat cancers, directly benefiting patients in Texas and beyond.

“We’re thrilled to have Dima joining the Oden Institute and the Department of Molecular Biosciences as part of our joint cluster hire in Scientific Machine Learning and AI for Science,” said Karen Willcox, Oden Institute Director. “Bringing Dima to UT Austin creates an exciting opportunity for the Institute to help advance the University’s research capabilities, expertise, and academic programs in computational biosciences.”

Computational tools developed by Kozakov’s group are already being used by major pharmaceutical companies to design better and safer therapeutics. His biomolecular interaction modeling software is licensed to Schrödinger, one of the world's leading pharmaceutical software companies. 

In the early days of COVID-19, Kozakov, in collaboration with scientists from BSL-4 safety labs, was part of a team utilizing the Frontera supercomputer at the Texas Advanced Computing Center at UT to study the mechanisms of SARS-CoV-2 infection and identify novel therapeutic targets.

“Dima is an international leader in protein structural modeling,” said Jeffrey Gross, department chair and professor in the Department of Molecular Biosciences at UT’s College of Natural Sciences. “His approaches provide unprecedented insight into disease mechanisms, and we’re confident that collaborations with faculty in Molecular Biosciences and the Oden Institute as well as throughout the College of Natural Sciences, Dell Medical School, the Cockrell School of Engineering and the College of Pharmacy will result in many exciting discoveries in the coming years,” he added.

Working at the frontier of the unknown is one of the things Kozakov enjoys most about his research. “Tackling complex problems, finding elegant solutions, and collaborating with scientists across diverse disciplines is deeply rewarding, and to know that our work not only advances science but also has a direct impact on improving patient health,” he said. “I look forward to collaborating with my new colleagues and contributing to an environment where interdisciplinary research thrives.”

Kozakov received his master’s in applied mathematics and physics at the Moscow Institute of Physics and Technology and earned his Ph.D. in Biomedical Engineering at Boston University (BU). Kozakov was a research faculty member at BU prior to joining Stony Brook. In 2024, he was named a Clarivate Highly Cited Researcher, and his web server, CLUSPRO, is consistently ranked as the top tool for computational modeling of biomolecular interactions according to the international CAPRI and CASP competitions and has more than 40000 academic users worldwide.