Psoriasis is a chronic condition which requires ongoing management with therapies that have demonstrated favorable safety and efficacy profiles in long-term use. While biologics changed the way psoriasis is treated by providing effective targeted therapy, they are not without limitations. However, small molecules are emerging therapeutic options for the treatment of psoriasis. Several oral and ...

For the first time, pressure, salt concentration and pH demonstrated advantages for tuning the nanochannels within lamellar graphene oxide (LGO) membranes to control the separation of small molecules. This provides a new avenue for designing and engineering efficient LGO membranes for molecular separation.

A versatile synthesis of pyridazine-based small molecule α-helix mimetics (A) is presented. Modular C-C, C-N, and C-O bond-forming reactions allow for the inclusion of a variety of aliphatic, basic, aromatic, and heteroaromatic side chain moieties. This robust synthesis is suitable for the preparation of small pyridazine-based libraries.

The incorporation of small-molecule transition state structures into protein design calculations poses special challenges because of the need to represent the added translational, rotational, and conformational freedoms within an already difficult optimization problem. Successful approaches to computational enzyme design have focused on catalytic side-chain contacts to guide placement of small ...

A mechanical activated SnO(2) nanowire was used as a prominent analytical platform for organic small molecules. The sensing is based on a mechanical response that is triggered by an analyte binding event on the surface of the nanowire.

We present an approach for calculating near-edge X-ray absorption spectra at the density functional theory level, which is suited for condensed matter simulations. The method is based on the standard solution of the all-electron KS equations with a modified core-hole potential, which reproduces the relaxation of the orbitals induced by the promotion of the core electron to an unoccupied valence...

Metal-organic frameworks (MOFs) are porous materials constructed from modular molecular building blocks, typically metal clusters and organic linkers. These can, in principle, be assembled to form an almost unlimited number of MOFs, yet materials reported to date represent only a tiny fraction of the possible combinations. Here, we demonstrate a computational approach to generate all conceivabl...

The rapidly expanding database of RNA structures and protein complexes is beginning to lead to the successful design of specific RNA-binding molecules. Recent combinatorial and structure-based approaches have utilized known nucleic-acid-binding scaffolds from both proteins and small molecules to display a relatively small set of functional groups often used in protein--RNA recognition. Several ...

Low molecular weight gels, or supramolecular gels, are formed when small molecules self-assemble into fibrous structures. Above a critical concentration, the entanglement and cross-linking of these structures leads to the formation of a self-supporting gel. There are many examples where a single component is used to form such gels. There is however an ever-increasing interest in using multiple ...