Chemical bonds and noncovalent interactions are extraordinarily important concepts in chemistry and beyond. Using density-based quantities to describe them has a long history in the literature, yet none can satisfactorily…
Designing compounds with as long carbon-carbon bond distances as possible to challenge conventional chemical wisdom is of current interest in the literature. These compounds with exceedingly long bond lengths are…
The introduction of fluoroalkylthioether groups has attracted the attention of the drug discovery community given the special physicochemical and pharmacokinetic features they confer to bioactive compounds. Synthetic advances in the…
{In the|Within the|Inside the} {current|present|existing} {work|function|perform|operate}, we present a {combination|mixture} of {various|numerous|different|a variety of|several|many} classical and quantum computational protocols to unveil the molecular mechanism of FAD protonation in E. coli…
We report the static and dynamical properties of liquid water at the level of second-order M?ller-Plesset per- perturbation theory (MP2) with classical and quantum nuclear dynamics using a neural network…
AbstractSafety evaluation for medical devices includes the toxicity assessment of chemicals used in device manufacturing, cleansing and/or sterilization that may leach into a patient. According to international standards on biocompatibility…
The performance of Zeolitic Imidazolate Frameworks (ZIFs) as protective hosts for proteins in drug delivery or biocatalysis strongly depends on the type of crystalline phases used for the encapsulation of…
Lewis bases are well known to stabilize electron-deficient species. We demonstrate herein that the redox property of a monocoordinated aluminylene 1 featuring only four valence electrons for the shell of…
The outcomes of adhesion and ecotoxicity tests carried out on metal specimens faithfully representing the surface of real ships, including the primer and tie coat layers typically applied on ship…
We computed relative binding {free|totally free|free of charge|cost-free|absolutely free|no cost} energiesusing GPU accelerated Thermodynamic Integration (GPU-TI) ona dataset {originally|initially} assembled by Schrödinger,Inc.. {Using|Utilizing|Making use of|Employing|Working with|Applying} their GPU enabled {free|totally…