Hosted by the School of Chemistry

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Rommie Amaro

University of California San Diego, USA

Wednesday, 15th of April 5pm (UK)

(NOTE TIME CHANGE due to cross-continental summertime confusion…)

Computational Microscopy of COVID-19

I will discuss our lab’s efforts, together with collaborators, to understand the SARS-CoV-2 virus in atomic detail, with the goals to better understand molecular recognition of the virus and host cell receptors, antibody binding and design, and the search for novel therapeutics.



Douglas Pike

Rutgers University, USA

Wednesday, 22nd of April 4pm (UK)

From Structure to Function of Primordial Enzymes

Life on Earth is driven by electron transfer reactions, catalyzed by a suite of essential enzymes. Most modern enzymes are complex in their structure and chemistry and must have evolved from a smaller set of ancestral protein folds. Ancient oxidoreductase enzymes, from the Archean Eon between ca. 3.5 and 2.5 billion years ago, have been long extinct, making it challenging to retrace evolution by sequence-based phylogeny or ancestral sequence reconstruction. However, three-dimensional topologies of proteins change more slowly than sequences, and by using comparative structural analysis, we can quantify the similarity between enzyme active sites that are conserved across the tree of life. As structural landmarks, these conserved fold motifs can be employed as scaffolds for in silico ‘evolution’ to design enzymes that are simple, functional and could have occurred spontaneously on the early Earth.

Part of the Building Worlds Seminar Series
 by the UK Centre of Astrobiology



Khalil Hanna

Ecole Nationale Supérieure de Chimie de Rennes, France

Friday, 24th of April 2pm (UK)

Sorption and redox reactions at mineral/water interfaces

Fe-oxyhydroxides are generally the dominant redox-active components in soils, sediments, and other oxide-rich environments. These metal oxides can vary widely in physical and chemical characteristics, and exist as micro- and nano-sized particles. From an engineering point of view, Fe-mediated redox reactions can be potentially applicable for environmental remediation and protection. From an environmental point of view, they can affect a wide range of processes, including biogeochemical cycling and availability of trace elements, degradation of organic matter and transport and mobility of emerging contaminants.

My research group in Rennes is engaged in elucidating molecular-scale reactions at mineral surfaces, and in translating molecular-level information to observations made at the larger scales using thermodynamics and reactive transport modelling. Our research interests focus on combining experimental investigations and modelling at different scales in order to improve understanding of sorption and heterogeneous redox reactions taking place at oxide/water interfaces.

Overall, this talk gives some examples of our recent works on the implications of Fe-oxyhydroxides in sorption and redox reactions and reactive transport of pharmaceutical compounds.