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…
Category: Publications
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 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…
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…
Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein
In photosynthesis, special antenna proteins that contain multiple light-absorbing molecules (chromophores) are able to capture sunlight and transfer the excitation energy to reaction centers with almost 100% quantum efficiencies. The critical role of the protein scaffold in holding the appropriate arrangement of the chromophores is well established, and can be intuitively understood given the need…
Triplet energy transfer in DNA
Triplet excited states in DNA have been proven to provide a mechanism to thymine dimerization, a photochemical reaction that leads to carcinogenic lesions. However, and in contrast to singlet states, our knowledge about triplet states in DNA is largely limited to the properties of monomeric bases. Thus, the mobility and degree of delocalization of triplet…
Review on emerging applications of energy transfer
You can now acces on-line our review on emerging applications of singlet-singlet and triplet-triplet electronic energy transfer processes. Examples include photosynthetic light-harvesting, light-activated sensors, processes of cooperative and accretive energy pooling and quantum cutting in rare earth-doped crystals, and incoherent triplet-triplet energy upconversion in molecular solutions. The article is highlighted in the cover of the…