New article in Angewandte Chemie: Cooperative labelling of amyloids
In humans, amyloid aggregation is related to up to thirty-six degenerative protein misfolding disorders, including non-neurologic and neurologic illnesses, such as type 2 diabetes or Alzheimer’s and Parkinson’s diseases. Amyloids are characterized by their capacity to bind Congo red (CR), one of the most used amyloid-specific dyes. The structural features of CR binding were unknown for years. In…
PhD opportunity: Doctorate INPhINIT Incoming Call
Our group offers a PhD position in the present Doctorate INPhINIT Incoming Call funded by “La Caixa” Foundation Fellowship Programme, a prestigious programme reserved to excellent research centers in Spain as the Institut of Theoretical and Computational Chemistry, which was recently awarded the Maria de Maeztu Seal of Excellence. Students of STEM disciplines of any nationality are…
Article on the protonation properties of bilins, on 2018 PCCP Hot Articles
Marina’s recent study on the protonation properties of bilin pigments, done in collaboration with the group of Greg Scholes in Princeton, in which she spent some months, has been selected on the 2018 PCCP Hot Articles, congratulations Marina! In the study, we combine structure-based simulations and pH-dependent spectroscopic measures to clarify the role of protonation…
New book Light Harvesting in Photosynthesis
The new book on Light Harvesting in Photosynthesis has just been published. Edited by recognized experts in the field like R. Croce, R. van Grondelle, H. van Amerongen and I. van Stokkum, and published by CRC Press (Taylor and Francis Group), it covers all aspects on the light harvesting machinery of photosynthesis: the building blocks…
Teaching on embedding methods and energy transfer
Last week Marina and Carles, together with Toni, Ph.D. student of Prof. Luque, assisted to the the traditional Workshop on Theoretical Chemistry held every year in Mariapfarr, a nice town in Austria typically full of snow during winter. This year the workshop focused on Modelling of Environment Effects in Quantum Chemistry, and was scientifically organized…
School on Computational Biochemistry
Together with Prof. Victor Guallar (Barcelona Supercomputing Center) and Prof. Jaime Rubio (University of Barcelona), we are organizing a school on Computational Biochemistry on 15-19th May 2017: School on Computational Biochemistry The school is organized at the ZCAM(Zaragoza Scientific Center for Advanced Modeling), the Spanish node of the CECAM (Centre Européen de Calcul Atomique et Moléculaire). It involves…
New issue of Chemical Reviews on light harvesting: check our review on QM studies
The last issue of Chemical Reviews provides several comprehensive reviews on light harvesting phenomena, which cover a variety of topics, including theoretical approaches for energy transfer, single-molecule spectroscopy, organic photovoltaic materials or energy transfer in quantum dot bioconjugates. Due to the enormous number of studies appeared on this topic in the last decade, this will…
Silvana wins prize to the most popular video in the Comas i Solà Contest
Our student Silvana yesterday won the prize to the most polular video in the Comas i Solà Contest, organized by the University of Barcelona, where PhD students try to explain their research to the wide public in 3-minute videos. Silvana explained how her simulations try to provide a link among the structure of protein-ligand complexes…
Article on embedding schemes highlighted
Our recent article with the groups of Benedetta Mennucci and Claudia Filippi, which discusses different embedding schemes to compute solvatochromic shifts on the Green Fluorescent Protein (GFP), has catched the attention of Computational Chemistry Highlights (see this link). As the author of the post, Tobias Schwabe, nicely explains, the difference among state-specific and linear-response treatments…