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The search for, and understanding of, good catalysts for chemical reactions is a central issue for chemists. Here, we present first steps towards developing a general computational framework to better support this task. This framework combines efficient, unbiased global optimization techniques with an abstract representation of the catalytic environment, to shrink the search space. To analyze the resulting catalytic embeddings, we employ dimensionality reduction and clustering techniques. This not only provides an inverse design approach to new catalytic embeddings but also illuminates the actual interactions behind catalytic effects. All this is illustrated here with a strictly electrostatic model for the environment and with two versions of a selected example reaction. We close with detailed discussions of future improvements of our framework.
This article was published in the following journal.
Name: Journal of chemical theory and computation
Inverse statistical mechanics is a powerful optimization methodology that has been widely applied to design optimal isotropic pair interactions that robustly yield a broad spectrum of target many-part...
The intrinsic correlation between an enhancement of catalytic activity and the flow of hot electrons generated at metal-oxide interfaces suggests an intriguing way to control catalytic reactions and i...
Word embeddings project semantically similar terms into nearby points in a vector space. When trained on clinical text, these embeddings can be leveraged to improve keyword search and text highlightin...
Access to the transverse spin of light has unlocked new regimes in topological photonics. To achieve the transverse spin from nonzero longitudinal fields, various platforms that derive transversely co...
The advent of metasurfaces in recent years has ushered in a revolutionary means to manipulate the behavior of light on the nanoscale. The design of such structures, to date, has relied on the expertis...
Objective: The investigators aim to evaluate the impact of a " limitations " section in systematic review's abstract on results' interpretation by readers. Design: Randomized ratio 1:1 c...
Dried fruits show promising potential for the management of blood glucose. Previous trials have reported beneficial effects of raisins on post-prandial glucose and insulin responses in hea...
In order to be able to study the effects of evoked fields with magnetoencephalography (MEG) in two groups of patients, comparison is made with a group of healthy volunteers.
This is a phase 2a trial testing twice daily administration of LEO 124249 ointment 30 mg/g in the treatment of mild to moderate inverse psoriasis. Patients will be treated for 6 weeks, and...
About 30% of patients with major depression are treatment resistant to pharmacological treatment. In the search for new methods to treat depression a great interest has been put into the u...
An approach, process, or methodology which emphasizes credible evidence and the best available scientific knowledge, judiciously integrated to achieve the best possible outcomes in structural design. For example, the design of a new OUTPATIENT CLINIC might incorporate a review of published research on outpatient clinic design, decisions on similar past projects, along with interviews with staff and consumers.
Phenomena and pharmaceutics of compounds that inhibit the function of agonists (DRUG AGONISM) and inverse agonists (DRUG INVERSE AGONISM) for a specific receptor. On their own, antagonists produce no effect by themselves to a receptor, and are said to have neither intrinsic activity nor efficacy.
RNA that has catalytic activity. The catalytic RNA sequence folds to form a complex surface that can function as an enzyme in reactions with itself and other molecules. It may function even in the absence of protein. There are numerous examples of RNA species that are acted upon by catalytic RNA, however the scope of this enzyme class is not limited to a particular type of substrate.
The measurement of magnetic fields over the head generated by electric currents in the brain. As in any electrical conductor, electric fields in the brain are accompanied by orthogonal magnetic fields. The measurement of these fields provides information about the localization of brain activity which is complementary to that provided by ELECTROENCEPHALOGRAPHY. Magnetoencephalography may be used alone or together with electroencephalography, for measurement of spontaneous or evoked activity, and for research or clinical purposes.
Fields representing the joint interplay of electric and magnetic forces.