A workshop on ‘Density Functional Theory and Molecular Dynamics’ has revealed that Masinde Muliro University of Science and Technology (MMUST) is championing computational materials science in Kenya. The rare training workshop which took place on 7th and 8th April 2022, attracted more than ten Universities from the region and close to sixty student trainees from across the country. The Universities that participated in the two-day workshop included MMUST, University of Nairobi (UON), Kaimosi Friends University College (KAFUCO), Technical University of Kenya (TUK), Maseno University, Kisii University, Kabarak University, Tom Mboya University, Catholic University of East Africa, Chuka University, Presbeterian University of East Africa and Jaramogi Oginga Odinga University of Science and Technology (JOOUST). The workshop was held at MMUST -Main Catering Unit (MCU) boardroom.