Density functional theory (DFT) is a ubiquitous first-principles method, but the approximate nature of the exchange-correlation functional poses an inherent limitation for the accuracy of various computed properties. In this…
Machine learning methods have garnered much attention and use in computational catalysis. Previous studies have demonstrated rapid and accurate prediction of a variety of catalytic properties as well as the…
Electrochemical quartz crystal microbalance (EQCM) is a powerful technique to screen the gravimetric response of electrochemical electrodes. In this study, a straightforward mathematical method is proposed for extracting and deconvoluting…
Proteolysis targeting chimeras (PROTACs) are bifunctional molecules that induce ubiquitination and subsequent degradation of proteins via formation of ternary complexes between an E3 ubiquitin ligase and a target protein. Rational…
The semi-empirical tight-binding {based|primarily based} quantum chemistry {method|technique|approach|strategy|system|process} GFN2-xTB is {used|utilized|employed|utilised|applied|made use of} {in the|within the|inside the} framework of meta-dynamics (MTD) to globally {explore|discover} chemical compound, conformer, and reaction space.…
Passive permeability of a drug-like molecule is a critical assay early in a drug discovery campaign that informs a medicinal chemist how well a compound can traverse biological membranes, such…
Interactions between excited state arenes and amines can lead to the formation of structures with distinct emission behavior. These excited state complexes or exciplexes can reduce the ability of the…
The lead optimization stage of a drug discovery program generally involves the design, synthesis and assaying of hundreds to thousands of compounds. The design phase is usually carried out via…
Halide salts facilitate the oxidative addition of organic halides to Pd(0). This phenomenon originates from a combina-tion of anionic, cationic and Pd-Pd cooperative effects. Exhaustive computational exploration at the DFT…
Self-assembly and molecular recognition are critical processes both in life and material sciences. They usually depend on strong, directional non-covalent interactions to gain specificity and to make long-range organization possible.…