Wolfgang Quapp, Josep Maria Bofill, Kerim C. Dansuk, Sinan Keten
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引用次数: 0
Abstract
We support a preliminary determination of the catch-bond character of a mechanical–chemical toy model using a tweezers construction with some modifications. We discuss a theoretical analysis of the problem using Newton trajectories. We propose a two-dimensional potential energy surfaces for this model. We discuss the slip, ideal and catch-bonds for this model using the previous potential parts of Dansuk and Keten (Matter 1:911, 2019). Chemical examples of the ansatz are allosteric reactions, especially FimH proteins. We note again that Newton trajectories provide the theoretical background of mechanochemistry. Construction of a potential energy surface and use of Newton trajectories by Wolfram Mathematica. Calculation of real catch bond behavior. We get for a tweezers model the catch bond behavior.
Two barriers under external force, F. The catch-bond barrier increases.
期刊介绍：
The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches.
Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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