By Robert Best, National Institute of Diabetes and Digestive and Kidney Diseases, Theoretical Biophysical Chemistry Section, USA Intrinsically disordered proteins are now recognized to play a variety of roles in biology, yet are challenging to characterize by experiment owing to the diverse ensemble of structures they populate. This makes molecular simulations, which can generate […]
In her talk, Siobhan Roberts will reflect on her pandemic reporting and the importance of uncertainty in science. She will discuss epistemic uncertainty, a lack of knowledge about facts and numbers pertaining to the past and present, versus aleatory uncertainty, unknowns about the future due to randomness and chance. She will also explore the […]
By Erin R. Johnson, Department of Chemistry, Department of Physics & Atmospheric Science, Dalhousie University, Halifax, Canada The exchange-hole dipole moment (XDM) method is a density-functional model of London dispersion based upon second-order perturbation theory. The XDM dispersion coefficients are non-empirical and depend directly on the electron density and related properties, allowing variation of […]
By Lillian Chong, Department of Chemistry, University of Pittsburgh, USA The weighted ensemble (WE) path sampling strategy orchestrates multiple simulations in parallel with rigorous statistical resampling at fixed time intervals to maintain rigorous kinetics. WE simulations can be orders of magnitude more efficient than standard simulations in generating unbiased, atomically detailed pathways for rare […]
By Alina Schadwinkel, Spektrum der Wissenschaft Verlagsgesellschaft mbH, Heidelberg What the heck is a coronavirus ? How do I protect myself? How safe and effective are the new vaccines - and when will the pandemic finally be over? For more than a year, Sars-CoV-2 has dominated the media. People are demanding information. As quickly as […]
By Alán Aspuru-Guzik, Department of Chemistry and Department of Computer Science, University of Toronto, Canada The world is facing several time-sensitive issues ranging from climate change to the rapid degradation of our climate, as well as the emergence of new diseases like COVID-19. We need to rethink the way we do science and think of […]
By Warner Marzocchi, Unversity of Naples, Federico II, Italy Science is rooted in the concept that a model can be tested against independent observations and rejected when necessary. However, the problem of model testing becomes formidable when we consider natural "open" systems. Owing to their scale, complexity, and openness to interactions within a larger […]
By Yuji Sugita, RIKEN, Theoretical Molecular Science, Japan Molecular dynamics (MD) simulations of nano- and biomolecules are one of the most important techniques in computational science. Protein conformational changes and protein-ligand bindings are simulated with all-atom MD simulations to elucidate molecular mechanisms underlying these biological processes. Conventionally, we can perform MD simulations of a […]
By Eva Wolfangel, Journalist, Speaker, Moderator Immersive Media like Virtual Reality and Augmented Reality offer great possibilities for science communication and science journalism. But nevertheless journalists and communicators often fail to use this new technologies creatively and in to take advantage of the possibilities they offer. In this talk we will discover some amazing […]
By Frank Noé, Freie Universität Berlin, Fachbereich Mathematik und Informatik AI, and specifically deep ML methods have a profound impact on industry and information technology. But since recently AI methods are also changing the way we do science. In this talk I will present some of our recent efforts to build machine learning methods that […]
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