Molecular Modelling of Vitamin B12 and Its Analogues

Penny Poomani Govender is a professor at the Department of Chemical Sciences, University of Johannesburg, South Africa, and currently leads the Molecular Modelling Group of the department. Her research focuses on the use of DFT to investigate topics in areas that present global challenges, such as water and energy. Lately her research is also widening into bioinorganic molecules and investigating the use of smart materials for the aforementioned research domains. Francis Opoku is a postdoctoral fellow at the Department of Chemical Sciences, University of Johannesburg, since 2019. His research focuses on the design of novel two-dimensional materials and nanomaterials with potential applications in degradation of pollutants in wastewater/water resources, water splitting, sensors/biosensors, optoelectronic device, and photovoltaic cell. Olaide Olalekan Wahab specializes in physical and computational chemistry and is a lecturer of the subject at the Nigerian Army University, Biu, Nigeria. He obtained his BSc Ed (2011) and MSc (2015) degrees in chemistry from the Obafemi Awolowo University, Ile-Ife, Nigeria. He earned his PhD in chemistry from the University of Johannesburg in 2019. Ephraim Muriithi Kiarii is an associate member of the Royal Society of Chemistry and is internationally recognized leader in the field of computational chemistry. He has been awarded research scholarships by DST-NRF, GES, and UJ-URC in South Africa. He has contributed extensively to the world of theoretical chemistry literature with publications appearing in reputed international journals.

1. Introduction 2. Structure, Constitution and Properties of Vitamin B12 3. Nomenclature 4. B12 Organometallic Reactivity 5. Coenzyme B12–Dependent Enzymes 6. Recent Trends 7. Catalysis 8. Vitamin B12–Catalysed Reactions 9. Vitamin B12 Derivatives 10. Theoretical Approach