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相关概念视频

Turbulent Flow: Problem Solving01:09

Turbulent Flow: Problem Solving

Carbonation is a process used to dissolve carbon dioxide gas in a liquid, commonly used in the production of carbonated beverages. Achieving efficient carbonation requires careful control of temperature, pressure, and flow conditions. By adjusting these parameters, carbonation efficiency can be maximized, producing a higher concentration of CO2 in the liquid.
Temperature is a key factor in CO2 solubility. In this case, the CO2 gas and the liquid are cooled to 20°C. Lower temperatures enhance...
Single Pipe Systems01:24

Single Pipe Systems

In pipe flow analysis, problems are typically categorized into three types — Type I, Type II, and Type III — based on the known parameters and the desired outcome. Each type of problem addresses specific engineering requirements using fluid properties, pipe characteristics, and operational conditions.
In a Type I problem, fluid properties (density and viscosity), pipe characteristics (including diameter, length, and surface roughness), and the flow rate or average velocity are known. The...
Pipe Flowrate Measurement: Problem Solving01:28

Pipe Flowrate Measurement: Problem Solving

A spray tank system is engineered to uniformly distribute a pest-control liquid across plants by using a pressurized mechanism. The tank, pressurized to 150 kPa, holds the pesticide at a height of 0.80 meters. Liquid flows from the tank through a 1.9 meter pipe with a diameter of 0.015 meters, angled at 0.698 radians, ultimately reaching a 0.007 meter nozzle that sprays the pesticide. Accurate calculation of the system's flow rate is crucial to ensure uniform application, and this is achieved...
Design Example: Design of an Irrigation Channel01:27

Design Example: Design of an Irrigation Channel

Trapezoidal channels are widely used in irrigation systems due to their cost-effectiveness and efficiency in conveying water. Trapezoidal channels feature a flat bottom and sloping sides, making them stable and easier to construct compared to other shapes. The bottom width and side slope ratio are determined based on the required flow capacity and site conditions. The side slope is kept gentle for unlined channels to prevent soil erosion.Hydraulic parameters in channel design include the flow...

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相关实验视频

Updated: Jun 25, 2026

Hierarchical and Programmable One-Pot Oligosaccharide Synthesis
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计算管道,以加速糖仿制剂的设计.

Yao Xiao1, Alexander H Lee1, Sawsan Mahmoud1

  • 1Complex Carbohydrate Research Center, University of Georgia, 315 Riverbend Rd, Athens, Georgia 30605, United States.

Journal of chemical information and modeling
|November 27, 2025
PubMed
概括

这项研究引入了一个计算管道,用于设计糖相对应抑制剂,自动化模拟创建和能量计算. 该方法准确地预测了分子方向,有助于开发新的基于碳水化合物的药物.

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科学领域:

  • 计算化学是一种计算化学.
  • 药物发现 药物发现
  • 葡萄糖科学 (Glycoscience) 是一种科学.

背景情况:

  • 糖相对应抑制剂的合理设计对于治疗开发至关重要.
  • 设计基于碳水化合物的配体的现有方法往往耗时.
  • 通过自动化创建和建模类似物,可以加速抑制剂的发现.

研究的目的:

  • 引入一个计算管道,用于自动设计和建模糖仿制剂抑制剂.
  • 开发和验证一种基因算法 (GA),用于优化受体结合部位中的小部分导向.
  • 评估不同的计算方法来计算糖仿药的相互作用能量.

主要方法:

  • 组装了超过1500种类似药物的分子碎片的虚拟图书馆,用于移植到碳水化合物支架上.
  • 采用遗传算法 (GA) 来确定受体结合部位内的最佳部分放置.
  • 利用分子动力学 (MD) 模拟和各种后MD能量计算方法 (AutoDock Vina-Carb,GBSA/PBSA与AMBER MM力场) 进行验证.

主要成果:

  • 与结晶学数据相比,GA 实现了移植部分的平均根平均平方偏差 (RMSD) 为 1.5 Å.
  • 分子力学 波松-博尔兹曼表面积 (MM-PBSA) 与连接体的 conformational entropies 与实验结合的自由能量产生了最高的相关性 (R2 = 0.67).
  • 计算管道证明了除了糖仿制剂之外,对任何绑定连接体的概括性.

结论:

  • 开发的计算管道有效地自动设计和建模糖仿制剂抑制剂.
  • 具有形态的MM-PBSA是糖相对应设计中准确预测相互作用能量的一种有前途的方法.
  • 这种方法加速了基于碳水化合物的新型治疗方法的合理设计.