Johnson Agbo's Research

Computational chemistry uses well-developed mathematical methods that are automated for use on a computer to study chemical and biological systems. Theoretical chemists have developed computer programs (software) to predict atomic and molecular properties, reaction paths of chemical reactions, and explore the potential energy surface of molecules large and small.

Gaussian 16 and WebMo Enterprise suites of programs have been some of the tools used to study specific chemical reactions as simple as the rate of change in the structure and/or orientation of peptides to exploring how energy flows in rather large molecules on the mesoscopic scale, such as proteins or crystalline nanostructures. An understanding of how these objects conduct heat is valuable for emerging nanotechnologies. It is a popular tool employed in the pharmaceutical industry, especially in structure-based drug design. As a result of the great interest in miniaturization in the semiconductor industry, the need to control excess heat will play a significant role in the design of integrated circuits and other machinery.

Currently, Dr. Agbo’s research focuses on energy transfer in biological molecules using ab initio methods, molecular dynamics simulation, and theoretical computational chemistry to map out vibrational energy flow pathways in biological molecules ranging from simple peptides to macromolecules.