[{"eventid":"836","eventname":"Biomolecular Structure: Flexible but How Flexible?","eventstarttime":"2019-02-25 11:00:00","eventvenue":null,"eventabstract":"\r\nAbstract\r\nThe flexibility of biomolecules is inherent to their properties and function. While there are many partial measures of flexibility, the most fundamental measure is the thermodynamic entropy which encompasses the flexibility of the degrees of freedom of the entire system. While there are equations for the entropy of isolated gas-phase molecules, there is still no general method for systems of biomolecular interest, which typically comprise many strongly interacting molecules. Computer simulation goes some way to addressing the problem, providing a small subset of the huge range of configurations. Even then, deriving the total entropy is non-trivial, principally because of the correlations between so many degrees of freedom. \r\n\r\nBuilding on previous work for simpler molecular systems, we present our method to calculate the entropy from a molecular dynamics simulation. The method is benchmarked on a range of industrially relevant liquids and then scaled to the more complex case of proteins. The difficult high-dimensional correlations are accounted for by partitioning configuration space into discrete energy wells at different length scales, and the correlations in occupancy and size of the energy wells are evaluated using appropriate covariance matrices. As well as providing thermal-energy accuracy for the liquids, the method provides an insightful decomposition of entropy and flexibility over all degrees of freedom, and should be scalable to biomolecular systems of even greater size and complexity.\r\n\r\n\r\nAbout The Speaker\r\nRichard Henchman develops theory to quantify the structure and stability of molecular systems. His BSc Honours at the University of Sydney in 1996 specialised in Theoretical Chemistry and his PhD in Physical Chemistry at the University of Southampton in 2000 and postdoctoral research at the University of California, San Diego focused on simulation and free-energy methods mostly applied to biomolecular systems. He returned to the United Kingdom in 2005 to take up an independent academic position at the University of Manchester with the objective of how to calculate the entropy of large, complex molecular systems.\r\n\r\n\r\nHost\r\nDr. Peter Bond, Principal Investigator\r\n\r\n\r\n\r\n","approved":null},{"eventid":"835","eventname":"3D-in vitro alveolar models – State-of-the-art!","eventstarttime":"2019-02-21 10:00:00","eventvenue":null,"eventabstract":"Air-liquid interface in vitro lung cell models can be used to investigate physiological and pathophysiological responses, molecular events and modes of action and interaction of different cell types of the respiratory tract. Potentially, they mimic more closely the in vivo situation of cells in the respiratory tract as they are apically exposed to air. Such air-liquid interface models focus on particular anatomical regions of the lung or particular molecular pathways and aim to model processes that are relevant in vivo.\r\n\r\nInterest in such models has grown since they can provide information on the effects of therapeutics, xenobiotics, particulate matter etc. in lungs and potentially downstream systemic consequences that may relate to health and disease specific end-points. Animals have routinely been used for such assessments simply because no in vitro methods have ever been validated to sufficient levels. In that respect, animal usage in this domain is still widely seen as the only option available. However, anatomical differences between rodent and human lungs are significant, which has strong implications for the deposition rates of particles and chemicals making extrapolation from animals to humans difficult. There is a strong societal and legal support to reduce, refine and replace the use of animals and this in turn is driving the development of so-called alternative methods – the most promising being air-liquid interface approaches in the domain of inhalation toxicology.\r\n\r\nThe advantages and disadvantages of 2D monoculture systems and more complex 3D models such as co-cultures and organ-on-a-chip platforms will be discussed especially for their usefulness to study respiratory inflammation and sensitization.\r\n\r\n\r\nAbout The Speaker \r\nDr. Arno Gutleb graduated from the University of Veterinary Medicine Vienna, Austria and holds a PhD in Environmental Sciences with specialization in toxicology from Wageningen University, The Netherlands and is a European Registered Toxicologist (ERT). He is Distinguished Professor at the University Iuliu Hatieganu, Cluj, Romania and Visiting Professor at the Universidad Andrés Bello, Santiago de Chile. Currently he is Group Leader Environmental Health at the Luxembourg Institute of Science and Technology (LIST). Dr. Gutleb has successfully developed a range of different in vitro and in vivo assays and applied these assays to study effects of endocrine disrupting chemicals, potential sensitizers and nanomaterials.\r\n\r\n\r\nHost\r\nDr. Benjamin Smith\r\nInnovations in Food and Chemical Safety Programme Director\r\n\r\n\r\n","approved":null},{"eventid":"833","eventname":"Quantum weirdness and biology ","eventstarttime":"2019-01-15 10:30:00","eventvenue":null,"eventabstract":"\r\nAbstract\r\nQuantum biology aims at identifying whether organisms harness typically quantum features such as coherence or entanglement to gain a biological advantage.  I will gradually introduce these quantum features and will discuss their (hypothetical) role in biological processes.\r\n\r\nExamples include magnetic sense of various animals, radical-pair reactions or energy transfer in photosynthesis.\r\n\r\n\r\nAbout The Speaker \r\nTomasz Paterek obtained his PhD in theoretical physics from the University of Gdansk in Poland.\r\nAfter postdoctoral experience in Austria and Singapore, he is currently assistant professor at NTU’s School of Physical and Mathematical Sciences. His interests lie on the border between quantum physics and other disciplines, including biology.\r\n\r\n\r\nHost\r\nDr. Chandra Verma, Head of Research Division \/ Senior Principal Investigator\r\n\r\n\r\n","approved":null}]