The BCR-ABL T315I mutation causes resistance to imatinib, nilotinib and dasatinib in chronic myeloid leukemia. Forty BCR-ABL positive patients with imatinib resistance were analyzed for T315I mutated clones after six months on nilotinib or dasatinib treatment by quantitative allele-specific ligation polymerase chain reaction with a sensitivity of 0.05%. Ligation polymerase chain reaction revealed ...

A novel microwave-assisted method for generation of heterocycles have been explored. A range of 3,4 dihydroquinoxalin-2-ones have been prepared via an N-H insertion/cyclization cascade of dinucleophiles and aryldiazoacetates in moderate to good yields (12 - 80%). Reactions of aryldiazoacetates with o-phenylenediamine generated the best yields, while reactions with aliphatic and benzylic dinucleophiles ...

This chapter describes contemporary strategies for selective catalytic intermolecular functionalization of the benzimidazole scaffold. Functionalization at nitrogen and position C-2 is well developed employing copper, palladium, rhodium, nickel, and cobalt catalysis. Direct CH activation is the predominant approach to C-2 functionalization. Nickel-based catalysts can activate C—O bonds in conjunction ...

We present a modular open-source library for polarizable embedding (PE) named CPPE. The library is implemented in C++, and it additionally provides a Python interface for rapid prototyping and experimentation in a high-level scripting language. Our library integrates seamlessly with existing quantum chemical program packages through an intuitive and minimal interface. Until now, CPPE has been ...

The rapid emergence and spread of multi-resistant bacteria have created an urgent need for new antimicrobial agents. We report here a series of amphipathic α,α-disubstituted β-amino amide derivatives with activity against 30 multi-resistant clinical isolates of Gram-positive and Gram-negative bacteria, including isolates with extended spectrum β-lactamase – carbapenemase (ESBL-CARBA) production. A ...

We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computation of electrostatic QM/MM interactions is parallelized exploiting both distributed- and shared-memory strategies. Here, we use the efficient CPMD ...

XTHs (xylogclucan endotransglucosylase/hydrolases) are a group of plant enzymes that regulate xyloglucan crosslinking in cell walls and play an essential role in regulation of plant growth. It is thought that XTHs play an integral role in the way the parasitic vine plant Cuscuta is able to penetrate host plant cell walls. Parasitic higher plants are a formidable threat to agricultural production ...

XTH er en gruppe enzymer som ble oppdaget tidlig på 90 tallet og muligens er involvert i Cuscuta infeksjonen av tomater. En nylig studie gjort ved arktisk og marin biologi UIT viser at Brilliant Blue R250 fungerer som en god inhibitor mot disse enzymene. I dette prosjektet ble det fokusert på å syntetisere strukturelt like molekyler for å potensielt øke vannløseligheten og inhibitoraktiviteten. ...

Understanding fish‐microbial relationships may be of great value for fish producers as fish growth, development and welfare are influenced by the microbial community associated with the rearing systems and fish surfaces. Accurate methods to generate and analyze these microbial communities would be an important tool to help improve understanding of microbial effects in the industry. In this study, ...

We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption cross sections. By virtue of a variational formulation of the quantum/classical polarizable coupling, we are able to exploit an atomic orbital-based quasienergy formalism to ...