Using an existing drug for late-stage kidney cancer at an earlier stage of the disease could reduce the risk of cancer recurring by a third, according to new research. The findings from the Phase III trial are presented today at the European Association of Urology congress (EAU21). There is a high risk of kidney cancer…
Researchers in Belgium report on the case of a 90-year-old woman who was simultaneously infected with two different variants of concern (VOCs) of COVID-19, in a Case Report being presented at the European Congress of Clinical Microbiology & Infectious Diseases (ECCMID) held online this year. On March 3 2021, the woman, whose medical history was…
New research being presented at the European Congress of Clinical Microbiology & Infectious Diseases (ECCMID), held online this year, reveals raw dog food to be a major source of antibiotic-resistant bacteria, making it an international public health risk.
The dangerous mcr-1 gene, which provides resistance to the last-resort antibiotic colistin, has been found in four healthy humans and two pet dogs. In two cases, both dog and owner were harbouring the gene, according to new research being presented at the European Congress of Clinical Microbiology & Infectious Diseases (ECCMID) held online this year.
In a new study, Nagoya University scientists used Lorentz transmission electron microscopy (LTEM) to visualize topological defects. They were able to do so by passing electrons and observing their deflections through a thin magnetic film. The topological defects were observed as contrasting pairs of bright and dark areas. Using this technique, the team imaged topological…
Abstract We present a methodology for defining and optimizing a general force field for classical molecular simulations, and we describe its use to derive the Open Force Field 1.0.0 small molecule force field, code-named Parsley. Rather than traditional atom-typing, our approach builds on the SMIRKS-native Open Force Field (SMIRNOFF) parameter assignment formalism, which handles increases…
Abstract Double-Core Hole (DCH) states of small molecules are assessed with the restricted<br />active space self-consistent field (RASSCF) and multi-state restricted active space perturbation<br />theory of second order (MS-RASPT2) approximations. To ensure an unbiased<br />description of the relaxation and correlation effects on the DCH states, the neutral<br />ground state and DCH wave functions are optimized…
The ability to efficiently synthesize desired compounds can be a limiting factor for chemical space exploration in drug discovery. This ability is conditioned not only by the existence of well-studied synthetic protocols but also by the availability of corresponding reagents, so-called building blocks (BB). In this work, we present a detailed analysis of the chemical…
Recent experimental and theoretical studies have shown several new organic molecules that violate Hund’s rule and have the first singlet excited state lower in energy than the first triplet excited state. While many correlated single reference wave function methods have successfully predicted excited state energetics of these low-lying states, linear-response time-dependent density functional theory (LR-TDDFT)…
If you’ve ever attended the premiere of a film or an event where a new type of car is presented, you’ll know that there’s a slight buzz of excitement that comes from not knowing what to expect. I’ve been feeling that buzz for the past two weeks, leading up to an event that promised a…
