Today colchicine is considered as a possible new treatment for cardiovascular diseases. Its physiological effects have been shown to be primarily due to the intra-leukocyte concentrations. Nanoparticulate formulations...
详细信息
AI algorithms have proven to be excellent predictors of protein structure, but whether and how much these algorithms can capture the underlying physics remains an open question. Here, we aim to test this question usin...
详细信息
AI algorithms have proven to be excellent predictors of protein structure, but whether and how much these algorithms can capture the underlying physics remains an open question. Here, we aim to test this question using the Alphafold2 (AF) algorithm: We use AF to predict the subtle structural deformation induced by single mutations, quantified by strain, and compare with experimental datasets of corresponding perturbations in folding free energy ΔΔG. Unexpectedly, we find that physical strain alone—without any additional data or computation—correlates almost as well with ΔΔG as state-of-the-art energy-based and machine-learning predictors. This indicates that the AF-predicted structures alone encode fine details about the energy landscape. In particular, the structures encode significant information on stability, enough to estimate (de-)stabilizing effects of mutations, thus paving the way for the development of novel, structure-based stability predictors for protein design and evolution.
Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid to the general features of protein surfaces beyond those regions involved...
详细信息
The standard theory of musical scales since antiquity has been based on harmony, rather than melody. Some recent analyses support either view, and we lack a comparative test on cross-cultural data. We address this lon...
A thin liquid film spread over the inner surface of a rapidly rotating vial creates an aerodynamic cushion on which one or multiple droplets of various liquids can levitate stably for days or even weeks. These levitat...
详细信息
A thin liquid film spread over the inner surface of a rapidly rotating vial creates an aerodynamic cushion on which one or multiple droplets of various liquids can levitate stably for days or even weeks. These levitating droplets can serve as wall-less (“airware”) chemical reactors that can be merged without touching—by remote impulses—to initiate reactions or sequences of reactions at scales down to hundreds of nanomoles. Moreover, under external electric fields, the droplets can act as the world's smallest chemical printers, shedding regular trains of pL or even fL microdrops. In one modality, the levitating droplets operate as completely wireless aliquoting/titrating systems delivering pg quantities of reagents into the liquid in the rotating vial; in another modality, they print microdroplet arrays onto target surfaces. The “airware”, levitated reactors are inexpensive to set up, remarkably stable to external disturbances and, for printing applications, require operating voltages much lower than in electrospray, electrowetting, or ink jet systems.
The number of possible melodies is unfathomably large, yet despite this virtually unlimited potential for melodic variation, melodies from different societies can be surprisingly similar. The motor constraint hypothes...
Organic-chemical literature encompasses large numbers of catalysts and reactions they can effect. Many of these examples are published merely to document the catalysts’ scope but do not necessarily guarantee that a g...
详细信息
Organic-chemical literature encompasses large numbers of catalysts and reactions they can effect. Many of these examples are published merely to document the catalysts’ scope but do not necessarily guarantee that a given catalyst is “optimal”—in terms of yield or enantiomeric excess—for a particular reaction. This paper describes a Machine Learning model that aims to improve such catalyst-reaction assignments based on the carefully curated literature data. As we show here for the case of asymmetric magnesium catalysis, this model achieves relatively high accuracy and offers out of-the-box predictions successfully validated by experiment, e.g., in synthetically demanding asymmetric reductions or Michael additions.
暂无评论