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您的检索式：作者名="Zhaoqian Su"
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| 1 | Computational Assessment of Protein–protein Binding Affinity by Reversely Engineering the Energetics in Protein Complexes显示文摘The cellular functions of proteins are maintained by forming diverse complexes.The stability of these com-plexes is quantified by the measurement of binding affinity,and mutations that alter the binding affinity can cause various diseases such as cancer and diabetes.As a result,accurate estimation of the binding stability and the effects of mutations on changes of binding affinity is a crucial step to understanding the biological functions of proteins and their dysfunctional consequences.It has been hypothesized that the stability of a protein complex is dependent not only on the residues at its binding interface by pairwise interactions but also on all other remaining residues that do not appear at the binding interface.Here,we computationally reconstruct the binding affinity by decomposing it into the contributions of interfacial residues and other non-interfacial residues in a protein complex.We further assume that the contributions of both interfacial and non-interfacial residues to the binding affinity depend on their local structural environments such as solvent-accessible surfaces and secondary structural types.The weights of all corresponding parameters are optimized by Monte-Carlo simulations.After cross-validation against a large-scale dataset,we show that the model not only shows a strong correlation between the absolute values of the experimental and calculated binding affinities,but can also be an effective approach to predict the relative changes of binding affinity from mutations.Moreover,we have found that the optimized weights of many parameters can capture the first-principle chemical and physical features of molecular recognition,therefore re-versely engineering the energetics of protein complexes.These results suggest that our method can serve as a useful addition to current computational approaches for predicting binding affinity and understanding the molecular mechanism of protein–protein interactions. | Bo Wang Zhaoqian Su Yinghao Wu | 2021 | Genomics, Proteomics & Bioinformatics2021，19，6： | 0 |
| 2 | New Equations for Describing Contact Area between Tire and Ground显示文摘New equations are proposed to describe the shapes and sizes of the contact areas between tire and ground(the contact areas)under the conditions of static load,slip,camber,and rolling.The equations are super ellipse and trigonometric function with four parameters.Results indicate that the contact areas under the conditions of static load,slip,camber can be well described by super ellipse,in the most complicated case,fourteen parameters are used.The rolling contact area can be reconstructed by the trigonometric function completely.Symmetrical and asymmetrical shapes can both be described perfectly.The suggested curves will make calculate size of the areas easily.The described shapes and sizes are in good agreement with the measured,the maximum deviation is only 2.88%.This work will provide an instrument for understanding the contact area and be helpful for analyzing tire and road. | CUI Zhibo SU Zhaoqian HOU Dandan ZHANG Chunsheng WANG Youshan LIU Yuyan WU Jian | 2020 | 橡胶工业2020，67，9： | 0 |
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