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检索条件"任意字段=2019中国化学会第十五届全国计算（机）化学学术会议"

共 139 条记录，以下是131-140 订阅

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中红外光谱计量学模型检测奶粉中的三聚氰胺

中红外光谱计量学模型检测奶粉中的三聚氰胺

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：庞佳烽汤谌李艳坤龙林宏华北电力大学环境科学与工程系河北省燃煤电站烟气多污染物协同控制重点实验室

通过在奶粉中添加三聚氰胺以提高奶粉中的"蛋白"含量（牛奶和奶粉的蛋白含量是通过检测其中的氮含量进而换算出来的）,从而获取更多的利润。尽管三聚氰胺对于哺乳动物而言是低毒的,但人体在过多摄入三聚氰胺时,可诱发尿毒症... 详细信息

通过在奶粉中添加三聚氰胺以提高奶粉中的"蛋白"含量（牛奶和奶粉的蛋白含量是通过检测其中的氮含量进而换算出来的）,从而获取更多的利润。尽管三聚氰胺对于哺乳动物而言是低毒的,但人体在过多摄入三聚氰胺时,可诱发尿毒症等症状。本研究采用中红外光谱结合化学计量学方法对五种国产品牌奶粉掺杂的三聚氰胺进行了定性、定量分析。分别配置纯奶粉样品和不同质量浓度的掺三聚氰胺的奶粉样品,进行光谱数据采集,每个样品重复测3次,取其平均光谱作为原始光谱,如图1所示。然后对光谱数据进行了系统地分析。采用多种模式识别方法包括传统的主成分分析（PCA）、距离判别法（欧式距离和皮尔逊距离）,均无法实现对纯奶粉样品和掺三聚氰胺的奶粉样品的鉴别;采用偏最小二乘判别分析（PLS-DA）方法识别掺三聚氰胺的奶粉样品,结果具有47.83%的灵敏度和66.67%的特异度;采用非负矩阵分解法（NMF）也无法实现两类奶粉的分类鉴别;最后采用非相关线性判别分析方法（ULDA）,成功实现了两类奶粉的鉴别,结果具有100%的灵敏度和100%的特异度。并且采用偏最小二乘法（PLS）定量预测奶粉中的三聚氰胺含量,取得很好的预测结果,回收率为96.64%～116.66%。从而提出简捷、快速地识别奶粉中掺少量三聚氰胺的模式识别模型以及定量检测模型,为食品的掺伪检测提供了有效的途径。

关键词：奶粉三聚氰胺中红外光谱化学计量学

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High-performance simulation and prediction of the protein-ligand unbinding process and kinetics

High-performance simulation and prediction of the protein-li...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：杜宇 Renxiao Wang 中科院上海有机化学所 Shanghai Institute of Organic Chemistry Chinese Academy of Sciences

In target-based drug design, a small molecule is designed to bind selected target(s) and makes a strong and enduring effect safely in vivo. Although researchers are split over the kinetic rate constant being a good indicator for lead optimization in non-equilibrium system like human body, with more crystal structures and the advance of computational capability and enhanced sampling methods, they don't satisfy with the study of stable binding states and are further interested in the process and kinetics of(un)binding. There have been several methods for studying the dynamic processes before and after stable binding states, but it is still a challenge to fully understand the molecular mechanism of(un)binding kinetics. In this MD simulation work, we specifically and smoothly scaled down the non-bonding interaction between protein and ligand to speed up the dissociation process. Our approach showed reasonable unbinding dynamics of ligand, protein and water. The binding free energy sum correlated well with the dissociation rate constant. Therefore, we believe our approach can be a great tool for small molecules design from the viewpoint of dynamics and kinetics.

关键词： Drug design Binding kinetics Molecular dynamics

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A Smart Forecasting System of Computational Cost of DFT calculations using Machine Learning and Cheminformatics

A Smart Forecasting System of Computational Cost of DFT calc...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：马硕 Yingjin Ma Baohua Zhang Yingqi Tian Zhong Jin 中科院计算机网络信息中心 Department of High Performance Computing Technology and Application Development Computer Network Information Center Chinese Academy of Sciences Center of Scientific Computing Applications & Research Chinese Academy of Sciences School of Computer Science and Technology University of Chinese Academy of Sciences

The Density-functional theory(DFT) should be the most popular approach that used in computational physics or computational chemistry community. Normally, the computational time is unknown until the calculation is done. And as such, researchers can hardly arrange their schedules rationally. Additionally, for calculations that are carried out with computing clusters, unreasonable schedules would greatly increase the time and energy cost. Herein, we introduced a smart forecasting system based on three machine learning models, which are RF with FNNs(random forest with feedforward neural networks), Bi-LSTM with attention mechanism[1,2,3] and MPNN[4](message passing neural networks). The three models can accept the molecular information, calculating scheme(the combination of basis set and functional etc.) and machine configuration information as inputs, and then can predict the proposed computational cost. Comparing to the actual computational time, the average relative error is generally less than 20%, and it follows the normal distribution[5].

关键词： density-functional theory machine learning neural networks cheminformatics

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A single factor dominates the behavior of rhythmic genes in mouse organs

A single factor dominates the behavior of rhythmic genes in ...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者： Yang Cheng Luoying Zhang 王光中 CAS Key Laboratory of Computational Biology CAS-MPG Partner Institute for Computational Biology Shanghai Institute of Nutrition and Health Shanghai Institutes for Biological SciencesUniversity of Chinese Academy of Sciences Chinese Academy of Sciences Key Laboratory of Molecular Biophysics of Ministry of Education College of Life Science and Technology and the Collaborative Innovation Center for Brain Science Huazhong University of Science and Technology 中科院 - 马普学会计算生物学伙伴研究所

Circadian rhythms, regulated by both the internal and external environment of the body, are multi-scale biological oscillator with great complexity. At the molecular level, thousands of genes have been shown to exhibit rhythmic transcription, which are both organ-specific and species-specific, but what determines their rhythmicity remains unclear. Here we show that, for circadian rhythmic genes in mouse organs, there is a strong positive correlation between transcription level and rhythmic amplitude, and transcription level can explain more than 70% of the variation in amplitude. Our results further demonstrate that functionality and tissue specificity are not strong predictors of amplitude, and expression levels of rhythmic genes are linked to the energy consumed. This single determinant led us to assess the significance of rhythmic expression itself on the design of the transcriptional system. The rhythmical regulation of highly expressed genes can effectively reduce the energetic cost in transcription, facilitating the long-term adaptive evolution of the whole genetic system.

关键词： Circadian rhythms Rhythmically expressed genes Rhythmic gene function Energetic cost

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Coinage Metalides: A New Type of Excess Electron Compounds with Large Nonlinear Optical Responses and High Stability

Coinage Metalides: A New Type of Excess Electron Compounds w...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：张莉 Xiao-Ling Zhang Wei-Ming Sun 中国农业大学 The Department of Basic Chemistry The School of Pharmacy Fujian Medical University

Based on the facially polarized all-cis 1,2,3,4,5,6-hexafluorocyclohexane （1）,a new kind of excess electron compounds,namely M-1-M'（M=Li,Na,and K;M'=Cu,Ag,and Au） were designed and investigated in this *** compounds are the first examples of organometallic salts wherein the coinage metal atoms occupy the anionic sites,and thus termed coinage *** electronic features of these coinage metalides are very similar to those of M?1?M'（M,M'=Li,Na,and K） *** particular,these novel compounds M-1-M'exhibit higher stability （larger VIEs and E values） than the corresponding M?1?M'***,the M-1-Cuand M-1-Agcompounds also possess significantly large first hyperpolarizabilities （β） up to 90220 au,indicating that the Cu and Ag atoms can indeed serve as the excess electron acceptors of high-performance nonlinear optical （NLO） *** hope that this work will open up new possibilities for NLO material design by using coinage metal atoms as excess electron acceptor and,on the other hand,attract more experimental interest and efforts to synthesize such stable compounds in laboratory.

关键词： Coinage Metal Atoms Density Functional Theory Quantum Chemistry Electronic Structure

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Dynamic Network Modelling of Bcl-2 Family Proteins

Dynamic Network Modelling of Bcl-2 Family Proteins

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：杨启帆 Renxiao Wang 上海有机化学研究所 State Key Laboratory of Bioorganic and Natural Products Chemistry Shanghai Institute of Organic Chemistry Chinese Academy of Sciences Department of Medicinal Chemistry School of Pharmacy Fudan University

The Bcl-2 family consists of several proteins that share Bcl-2 homology(BH) domain and control apoptosis by governing mitochondrial outer membrane permeabilization(MOMP), which is a key step in the intrinsic pathway of apoptosis. However, the dynamic mechanism of action between the Bcl-2 family proteins is not clear. In addition, it remains an unknown issue that how small molecules induce apoptosis by regulating the protein-protein interaction network. Herein, we attempt to build a dynamic network model, which describes the interactions between the Bcl-2 family proteins by a set of ordinary differential equations. Two special nodes representing small molecules were added to our network model to investigate the induction of apoptosis by anti-apoptotic protein inhibitors. To fit the parameters of the model and verify its rationality, the Bcl-2 family proteins concentration was measured by quantitative western blotting assay. Interestingly, we have found some nonlinear dynamic properties in the dynamic network. When the concentration of the inhibitor is at a low level, the apoptosis signal(MOMP) value is nearly 0. Only the concentration exceeds a certain threshold, the apoptosis signal jump to a high level and the cell apoptosis is activated. This study has deepened our understanding on the Bcl-2 family protein interactions. By utilizing such a dynamic network model, it helps researchers to design the multi-target drugs or combination therapies.

关键词： Bcl-2 Family Proteins Dynamic Network Inhibitors Multi-Target Drug

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Virtual Mutation Research of Acyltransferase Domain to Improve Bio-synthetic Activity of Polyketide Synthases

Virtual Mutation Research of Acyltransferase Domain to Impro...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：向瑶 Baerlike Wujieti Jinai Gao Mingjuan Ji Wei Cui 中国科学院大学 School of Chemical Sciences University of Chinese Academy of Sciences

The modular polyketide synthases(PKSs) catalyzed the biosynthesis of polyketides, which widely utilized in medicine, agriculture, and industry. The demand for polyketides exceeds the supply, the low catalytic activity of PKSs needs to be improved. But the PKSs is one of the most complex enzymes in eukaryotic cells and its structure too difficult to be modified. Delightfully, the structure and function of the acyltransferase(AT) domain of PKSs similar to malonyl/acyltransferase(MAT) domain of fatty acid synthases(FAS) which acyl transaction rate higher than AT domain. Herein, inspired by the structure of FAS, we perform a rational modification study to improve the enzymatic activity of the rate control domain in PKSs. Based on the comparison between MAT domain and AT domain, the key residues of the AT domain were defined which have significant effects on substrate binding mode. After progressive virtual mutation simulation of the key residues, the binding affinity of the mutants which we were finally designed is more stable than wild types. The results of molecular dynamics simulation of mutants showed that the triple mutation to the binding pocket not only improved the polar interaction at the entrance of pocket, but also changed the shape of the deep pocket, and enhanced the non-polar interactions between acyl group of substrate and residues around catalysis site. By increasing enzyme-substrate binding ability, the rate of acyl transaction catalyzed by AT domain may improve. These results enhance our understanding of the mechanism of the AT domain and can aid future endeavors in PKSs' enzyme engineering.

关键词： polyketide synthases acyltransferase domain molecular dynamics MM/GBSA progressive virtual mutation

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Optimizing Sulfonated Polyimides Copolymer for High-performance Proton Exchange Membrane in Polymer Electrolyte Membrane Fuel Cells

Optimizing Sulfonated Polyimides Copolymer for High-performa...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：郭洪霞中科院化学所

The proton exchange membrane(PEM) is a crucial constituent of polymer electrolyte membrane fuel cells(PEMFCs). The proton conductivity of PEM is directly influenced by the membrane's morphology. In addition, low-dimensional swelling and favorable mechanical strength of PEM are pre-requests for efficient fuel cell operation. Although perfluorosulfonic acid membranes have been widely employed in industry due to excellent chemical stability and superior proton conductivity, they suffer from a number of drawbacks involving high cost and environmental pollution. Based on above considerations, a lot of works have been focused on pursuing less expensive and more environmentally friendly membranes. Sulfonated polyimides(SPI) are potential alternatives to PEM in PEMFCs due to their outstanding properties including excellent chemical and thermal stability, high mechanical strength, and good film-forming ability. In the present work, we adopt dissipative particle dynamics simulation technique and systematically study the effect of sequence distributions of hydrophobic and hydrophilic segments in individual SPI copolymer on the micro-phase separated structure and the performance of PEMs under various water contents. The phase morphology as well as the shape and size of water channels is affected by sequence distributions. Compared to the di-block copolymer and the alt-copolymer, water channels in the multi-block copolymer are more homogenous. Additionally, the copolymer sequence distributions affect the water transport which is closely related to the proton conductivity, the dimensional stability and the mechanical properties of PEMs via tuning the phase structure. Generally, the more homogenous water channels the faster water transport. As for the dimensional stability, unlike the other two copolymers the unique shrinkage behavior of multi-block copolymer can resist the membrane swelling induced by water uptake. Moreover, the system with short block has relatively large Young'

关键词： proton exchange membrane polymer electrolyte membrane fuel cells proton conductivity micro-phase separation sulfonated polyimides copolymer

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Theoretical study on cooperative effect of adjacent active sites in single-atom catalysts

Theoretical study on cooperative effect of adjacent active s...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者： Qin-Kun Li Yulan Han Ke Ye 张国桢 Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of China Department of Materials Science and NanoEngineering Rice University 中国科学技术大学

Heterogeneous catalysis is central for efficient energy and matter transformation in chemistry industry. Enormous efforts in catalysis community have been exerted to precise understanding of active sites, including identification of their atomic structures and establishment of structure-activity relationship. Meanwhile, the interaction between adjacent active sites has long been underappreciated. Yet a couple of recent reports suggest non-negligible cooperative catalytic effects between neighboring active centers.[1,2] It is noteworthy that the emerging single-atom catalysts(SACs) can serve as ideal model systems to study new physics and chemistry brought by such cooperative effect. We recently showed that neighboring FeN sites embedded in graphene can exhibit cooperative spin transition induced by the adsorption of CO.[3] It suggests non-trivial cooperative communication between two FeN sites mediated by the graphene network. Then we studied the impact of adjacent FeN sites on the oxygen reduction reaction(ORR). We first found that the midway region between two adjacent FeN of proper distances could act as the active center for two-electron reduction pathway of ORR that produces hydrogen peroxide. Intriguingly, this pathway relies on weakly physisorption of all species related. Further, we found that as the distance between two FeN sites decreases, the rate-limiting step of four-electron reduction pathway of ORR is more energetic unfavorable, suggesting a negative impact of proximity of FeN sites on ORR. Our computation results suggest the neighboring effect in high-density SACs can alter energy profiles of catalytic reaction pathways and thus deserves much attention. Meanwhile, we investigated the impact of distance of two adjacent active centers in a monodispersed molybdenum SAC on nitrogen reduction reaction(NRR). We found that as two MoN sites are sufficiently close, the energy change in rate-limiting step could be appreciably affected. More importantly, two ad

关键词： density-functional calculations heterogeneous catalysis single-atom catalysts inter-site interactions reaction mechanism

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