Improving the profile of a molecule for the drug-discovery process requires the simultaneous optimization of numerous, often competing objectives. Traditionally, standard chemoinformatics methods ignored this problem and focused on the sequential optimization of each single biological or chemical property (ie, a single objective). This approach, known as single-objective optimization (SOOP), st...

The four diastereoisomers of cyclo(-Asp-Val-) were synthesized to compare with a proposed structure of cairomycin A. Their antimicrobial activities were determined against both Gram-positive and Gram-negative bacteria. The physico-chemical properties of the isomers were characterized by mp, 1H NMR, IR, FAB-MS, and solubility in solvents, which were different from those reported for cairomycin A.

Graphene's unique physical and chemical properties make it an attractive platform for use in micro- and nanoelectronic devices. However, electrostatically controlling the flow of electrons in graphene can be challenging as a result of Klein tunneling, where electrons normally incident to a one-dimensional potential barrier of height V are perfectly transmitted even as V → ∞. In this study, theo...

Silver nanoparticles (AgNPs) show different physical and chemical properties compared to their macroscale analogs. This is primarily due to their small size and, consequently, the exceptional surface area of these materials. Presently, advances in the synthesis, stabilization, and production of AgNPs have fostered a new generation of commercial products and intensified scientific investigation ...

Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width of the surface d band, which subsequently moves up or down in energy to maintain a constant band fillin...

The synthesis of the salt 3 and metallo-organic framework (MOF) [{(4,4(')-bipy)CoBr(2)}(n)] 4 by a range of solid state (mechanochemical and thermochemical) and solution methods is reported; they are isostructural with their respective chloride analogues 1 and 2. 3 and 4 can be interconverted by means of HBr elimination and absorption. Single phases of controlled composition and general formula...

Physical chemistry is the branch of chemistry that establishes and develops the principles of the subject in terms of the underlying concepts of physics and the language of mathematics. Its concepts are used to explain and interpret observations on the physical and chemical properties of matter. Physical chemistry is essential for developing and interpreting the techniques used to determine str...

Catalytic swimmers have attracted much attention as alternatives to biological systems for examining collective microscopic dynamics and the response to physico-chemical signals. Yet, understanding and predicting even the most fundamental characteristics of their individual propulsion still raises important challenges. While chemical asymmetry is widely recognized as the cornerstone of catalyti...

Field runoff is an important transport mechanism by which agricultural pesticides, including atrazine, move into the hydrologic environment. Atrazine is chosen because it is widely used, is transported in runoff relatively easily, is widely observed in surface waters, and has relatively little loss in the stream network. Data on runoff of atrazine from experimental plot and field studies is com...

The formation of extended defects in graphene from the coalescence of individual mobile vacancies can significantly alter its mechanical, electrical and chemical properties. We present the results of ab initio simulations which demonstrate that the strain created by multi-vacancy complexes in graphene determine their overall growth morphology when formed from the coalescence of individual mobil...