Seminar

Multiscale Computer Modelling in Chemical Biology

Gonzalo Jiménez-Osés, PhD

Computer simulation allows the virtualization of chemical and biochemical phenomena with ultrahigh spatiotemporal resolution. In this way, complex events occurring at very different size (sub-Angstrom to micrometers) and time scales (femto to microseconds) can be deconvoluted. The combination of conceptually different theoretical frameworks such as quantum and molecular mechanics and powerful computing technologies provides a robust framework for visualizing and understanding chemical reactivity and molecular recognition processes. In this seminar we will show how this technology has been used in our laboratory to accelerate the discovery of efficient reagents for selective protein modification and understand and predict enzyme catalysis. Future directions and synergies with in-house experimental labs will be also highlighted.