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…
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.…
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.…
Structure-function relation is a 155 year old concept to explain the dependence of biological activity of a drug molecule on its structure put forward by Crum-Brown and Fraser*. Similar line…
Identifying synthetic routes for molecules of interest is a crucial step when discovering new drugs or materials. To find synthetic routes, we can use computer-assisted synthesis planning using expansion policy…
Enhancing lifetime is a vital aspect in battery design and development. Lifetime evaluation requires prolonged cycling experiments. Early prediction of battery cell ageing can accelerate the development timeline as well…
Copper iodide (CuI) is a promising material for use as a hole transport layer in perovskite solar cells due to its optical transparency, low-cost fabrication, and efficient electronic (hole) conductivity.…