Computational Chemical Biology

Using computational science, modeling and simulation to tackle chemical problems and advance research within the pharmaceutical and biomedical industries, with applications to molecular biology and biochemistry


UNT has developed a superlative computational chemistry research program and one of the strongest in the nation in electronic structure methods and applications. Within this domain, molecules and their properties are simulated, and computational methods are used to identify promising new chemical materials and processes. UNT computational scientists are among the world’s leading chemists and engineers, recognized for their national and international research profiles and award-winning contributions to their fields. The Computational Chemical Biology research cluster draws on this talent base as well as the advanced facilities and outstanding resources of diverse UNT centers to bring innovative modeling and simulation solutions to the pharmaceutical, toxicology and biomedical arenas. A key component of the cluster’s strategy is to expand existing areas of strength in computational research and assemble an interdisciplinary team to provide critical, senior scientific leadership and conduct applied research while also being actively engaged in the development of new computational methodologies and strategies at the forefront of scientific computing. To this end, adding expertise in areas such as biochemical modeling, chemical biology modeling, and code/method development will synergize resources and position UNT to build new programs.

The UNT-based Center for Advanced Scientific Computing and Modeling (CASCaM) is one center that is pivotal to the cluster’s development. CASCaM has established formal, ongoing collaborations with computational chemists and multiple engineering faculty across departments to advance research in the development of novel modeling techniques — from the atomic to the continuum scale, from theory to applications in biology, chemistry, engineering, and material science. The Materials Modeling research cluster (MMRC) brings excellence in areas such as multi-scale and mesoscale modeling, computational fluid dynamics, continuum modeling and atomistic material simulations. This team has spawned numerous collaborative grants that combine the forces of UNT’s modeling and experimental communities. The Institute of Applied Science (IAS) and the Computational Epidemiology Research Laboratory (CERL) are two additional centers that provide excellence in science-based, interdisciplinary environmental research in subjects such as biology, aquatic ecology, geology, anthropology, and computer science.