RESTUDY OF COUPLED FIELD THEORIES FOR MICROPOLAR CONTINUA (Ⅰ)──MICROPOLAR THERMOELASTICITY

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Molecular Modeling of Histamine Receptors—Recent Advances in Drug Discovery

The recent developments of fast reliable docking, virtual screening and other algorithms gave rise to discovery of many novel ligands of histamine receptors that could be used for treatment of allergic inflammatory disorders, central nervous system pathologies, pain, cancer and obesity. Furthermore, the pharmacological profiles of ligands clearly indicate that these receptors may be considered as targets not only for selective but also for multi-target drugs that could be used for treatment of complex disorders such as Alzheimer’s disease. Therefore, analysis of protein-ligand recognition in the binding site of histamine receptors and also other molecular targets has become a valuable tool in drug design toolkit. This review covers the period 2014–2020 in the field of theoretical investigations of histamine receptors mostly based on molecular modeling as well as the experimental characterization of novel ligands of these receptors.     

Structure-based virtual screening for novel potential selective inhibitors of class IIa histone deacetylases for cancer treatment

The fundamental cause of human cancer is strongly influenced by down- or up-regulations of epigenetic factors. Upregulated histone deacetylases (HDAC) have been shown to be effectively neutralized by the action of HDACs inhibitors (HDACi). However, cytotoxicity has been reported in normal cells because of non-specificity of several available HDACis that are in clinical use or at different phases of clinical trials. Because of the high amino acid sequence and structural similarity among HDAC enzymes, it is believed to be a challenging task to obtain isoform-selectivity. The essential aim of the present research work was to identify isoform-selective inhibitors against class IIa HDACs via structure-based drug design. Based on the highest binding affinity and isoform-selectivity, the top-ranked inhibitors were in silico tested for their absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties, which were classified as drug-like compounds. Later, molecular dynamics simulation (MD) was carried out for all compound-protein complexes to evaluate the structural stability and the biding mode of the inhibitors, which showed high stability throughout the 100 ns simulation. Free binding energy predictions by MM-PBSA method showed the high binding affinity of the identified compounds toward their respective targets. Hence, these inhibitors could be used as drug candidates or as lead compounds for more in silico or in vitro optimization to design safe isoform-selective HDACs inhibitors.     

虚拟仿真技术在大学物理课程教学中的应用研究与展望

针对大学物理教学内容较为抽象、教学过程中学生对知识点理解不够深入等问题,将虚拟仿真技术融入大学物理课教学中,以提高教学质量和教学效果.采用交互式教学资源,学生学习不受条件限制,促进学生学习兴趣和动手能力的同时,丰富课程教学内容,有利于理工科专业人才培养指标的进一步落实.     

绿色混合产品市场下制造企业应对成本突增的策略

在绿色产品和非绿色产品并存的市场环境下,针对绿色产品和非绿色产品的生产成本突增的情况,研究了制造企业的生产调整策略.首先给出了常规环境下,制造企业对绿色产品和非绿色产品的生产策略;接着,研究了绿色产品和非绿色产品生产成本突然增加的情况下,制造企业的生产调整策略.最后,采用数值分析进一步证明了结论的正确性.研究表明:1)常规下的生产策略具有一定的鲁棒性,当突发事件引起生产成本扰动比较小时,应保持常规下的生产策略不变.2)当产品的生产成本突然增加时,会减少产品的市场规模,导致企业的利润受损.3)当产品的生产成本增加幅度比较大时,应该首先适度上调产品的销售价格,同时还要适度调整产品的产量:当其中一类产品的生产成本增加比较大,而另一类产品的生产成本增加比较小(扰动幅度在一定的范围内)时,对成本增加幅度大的产品,应减少产量;对成本增加幅度比较小的产品,应保持常规下的产量不变.随着两类产品的生产成本进一步增加,对成本增加幅度比较大的产品,应进一步减少产量,对成本增加幅度比较小的产品,应适度增加产量.当两类产品的生产成本增加都比较大时,不仅应增加两类产品的销售价格,而且还要减少两类产品的产量,尽管如此,企业的利润还是会大幅度减少.研究结论进一步丰富发展了企业应急管理的理论基础,为企业有效应对突发事件提供了理论指导的作用.     

基于PhET虚拟仿真实验的中学化学教学设计*——以“饱和溶液”为例

针对饱和溶液教学存在的不足,从“定性、定量”的角度出发,以POE教学策略为支撑,融合PhET平台提供的虚拟仿真实验促进学生对饱和溶液相关概念的理解。通过自行预测可行方案、观察可视化宏观表象、解释浓度传感器所记录的数据变化、强化概念迁移解决实际问题,帮助学生从定性和定量相结合的视角认知饱和溶液的本质。     

虚拟仿真技术在大学分析化学实验教学中的应用*

针对传统分析化学实验教学中的不足,介绍了大学分析化学实验虚拟仿真线上教学项目的建设内容及其应用实效,并对虚拟仿真实验技术下一步的发展方向进行了设想。通过近2个学年的教学实践,发现以虚拟仿真实验辅助现场教学,可有效弥补传统分析化学实验教学中学生预习效果差、试剂废液产生量大、安全隐患频发等方面的缺陷;同时,虚拟仿真实验系统的考核评价、分析统计功能为教师在开展现场实验教学过程中,针对学生知识点掌握的薄弱环节开展针对性强化指导训练提供了有效手段。本虚拟仿真实验系统为虚拟仿真技术在大学分析化学实验教学领域的推广应用提供了有益借鉴。     

分子点群虚拟仿真实验的建设与实践*

结合结构化学课程中分子对称性知识点的教学,自主设计和开发了分子点群虚拟仿真实验(PGVL)平台,帮助学生深入认识理解分子对称性知识的重点和难点。该仿真实验采用Web技术构建,支持分子模型的显示和互动,使学生可以完成分子的各种对称操作、指出分子结构中的对称元素、推导分子点群及认识分子结构和性质之间的关系。PGVL在分子对称性教学中的应用,不仅完善了结构化学分子模型实践教学体系,而且提升了学生对结构化学课程的学习兴趣,丰富了结构化学实践教学内容,取得了良好的教学效果。     

两扬声器虚拟声重放的双耳声压控制与定位性能

在两扬声器虚拟声重放中,通过精确重构双耳声压而产生不同的空间听觉感知。其重放的定位性能应该是由双耳声压控制的代价和稳定性所共同决定的。过去研究主要对双耳声压控制的稳定性进行分析,并以此作为扬声器布置和信号处理的依据。该文研究表明仅对双耳声压的稳定性分析是不足以完全衡量扬声器虚拟声重放的定位性能的。进一步采用虚拟声信号处理滤波器响应平均功率对双耳声压控制的代价进行分析。结果表明,缩窄左右对称扬声器布置的张角或采用非对称扬声器布置会明显增加产生侧向目标虚拟源时的双耳声压控制代价。虚拟源(虚拟声像)定位实验表明,双耳声压控制代价增加会引起虚拟源定位缺陷。实际应用中,为了有效产生侧向虚拟源,应避免采用过窄张角(如立体声偶极)和非对称的扬声器布置。     

钢管混凝土轴心受压构件极限承载力的有限元分析

采用三维虚拟层合单元法，对钢管混凝土和纯混凝土轴心受压构件在轴向荷载作用下产生的稳定承载能力和材料承载能力问题进行了分析比较，同时进一步分析了前者失稳破坏和材料破坏的界限值，模拟了前者第一阶失稳模态，结论与试验结果符合良好。