Prof. Dr. Robert C. Williamson, Australian National University, Research School of Computer Science, Australia With the rapid growth of AI and its deployment with consequences to people, ethical concerns regarding AI have become extremely topical. In this talk I will present a view somewhat contrary relative to much of the current literature. After briefly […]
Prof. Dr. Jens Meiler, Vanderbilt University, Informatics Center for Structural Biology, USA Curriculum vitae: Jens Meiler studied Chemistry Leipzig University in Germany before he obtained his PhD working in the laboratory of Christian Griesinger at the Goethe University in Frankfurt developing new computational methods for biomolecular NMR spectroscopy. In 2001 he moved to […]
Prof. Dr. Claudia Draxl, Physics Department of the Humboldt-University of Berlin, solid-state theory group Curriculum vitae: Claudia Draxl is Einstein Professor at the Humboldt-Universität zu Berlin, Germany and Max-Planck Fellow at the Max Planck Graduate Center for Quantum Materials. Her research interests cover theorectical concepts and methodology to get insight into a variety […]
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 […]
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 […]
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