Advertisement

Topics

Globally Optimal Catalytic Fields - Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration.

08:00 EDT 8th June 2018 | BioPortfolio

Summary of "Globally Optimal Catalytic Fields - Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration."

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.

Affiliation

Journal Details

This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
Pages:

Links

DeepDyve research library

PubMed Articles [12692 Associated PubMed Articles listed on BioPortfolio]

Predicting substituent effects on activation energy changes by static catalytic fields.

Catalytic fields illustrate topology of the optimal charge distribution of a molecular environment reducing the activation energy for any process involving barrier crossing, like chemical reaction, bo...

Electric-Field Guided Precision Manipulation of Catalytic Nanomotors for Cargo Delivery and Powering Nanoelectromechanical Devices.

We report a controllable and precision approach in manipulating catalytic nanomotors by strategically applied electric (E-) fields in three dimensions (3-D). With the high controllability, the catalyt...

Extracting similar terms from multiple EMR-based semantic embeddings to support chart reviews.

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...

The surface plasmon-induced hot carrier effect on the catalytic activity of CO oxidation on a CuO/hexoctahedral Au inverse catalyst.

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...

Design of Transverse Spinning of Light with Globally Unique Handedness.

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...

Clinical Trials [3038 Associated Clinical Trials listed on BioPortfolio]

Impact of a Limitation Section on the Meta-analysis Results' Interpretation

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 Fruit and Postprandial Glycemia Trial

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...

Evoked Fields After Median and Ulnar Stimulation

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.

Trial Twice Daily Application of LEO 124249 Ointment 30 mg/g in Treatment of Mild to Moderate Inverse Psoriasis

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...

Pulsed Electro Magnetic Fields (PEMF) Treatment in Patients With Treatment-Resistant Major Depression in Ongoing Pharmacological Treatment of Depression

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...

Medical and Biotech [MESH] Definitions

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.

Advertisement
Quick Search
Advertisement
Advertisement

 


DeepDyve research library

Searches Linking to this Article