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相关概念视频

Torsional Pendulum01:09

Torsional Pendulum

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A torsional pendulum involves the oscillation of a rigid body in which the restoring force is provided by the torsion in the string from which the rigid body is suspended. Ideally, the string should be massless; practically, its mass is much smaller than the rigid body's mass and is neglected.
As long as the rigid body's angular displacement is small, its oscillation can be modeled as a linear angular oscillation. The amplitude of the oscillation is an angle. The role of mass is played...
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Bending and Torsional Moments01:20

Bending and Torsional Moments

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Bending and torsional moments are two fundamental concepts in structural engineering. They play an important role in understanding the behavior of materials and structures under different loading conditions.
The reaction developed in a structural element when subjected to an external force causes the element to bend. When a structural element bends upwards, it creates compressive normal forces on the top and tensile normal forces on the bottom, resulting in a couple that determines the bending...
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Angle of Twist - Elastic Range01:13

Angle of Twist - Elastic Range

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Consider a cylindrical shaft with a length denoted by L and a consistent cross-sectional radius referred to as r. This shaft undergoes a torque at the free end. The highest shearing strain within the shaft is directly proportional to the twist angle and the radial distance from the shaft axis. When the shaft behaves elastically, this shearing strain can be articulated using variables such as the applied torque, radial distance, the polar moment of inertia, and the modulus of rigidity. By...
870
Torsion of Noncircular Members01:16

Torsion of Noncircular Members

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Circular shafts undergoing torsional stress maintain their cross-sectional integrity due to their axisymmetric nature. This symmetry ensures an even distribution of stress, allowing the shaft to withstand torsion without distorting. In contrast, square bars, lacking this axial symmetry, experience significant distortion across their cross-sections when subjected to torsion, with the exception of along their diagonals and at lines connecting midpoints. A detailed examination of a cubic element...
700
Deformation in a Circular Shaft01:10

Deformation in a Circular Shaft

1000
One of the distinctive characteristics of circular shafts is their ability to maintain their cross-sectional integrity under torsion. In other words, each cross-section continues to exist as a flat, unaltered entity, simply rotating like a solid, rigid slab. To understand the distribution of shearing stress within such a shaft, consider a cylindrical section inside this circular shaft. This section has a length of L and a radius of R, with one end fixed. The radius of the cylindrical section is...
1000
Torque Free Motion01:15

Torque Free Motion

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The torque-free motion refers to the movement of a rigid body in space when no external torques are acting upon it. This type of motion can be observed in environments where there are no external forces or frictions, like in outer space. For example, a rotation of Mars in space is a torque-free motion. Mars is an axisymmetric object, meaning it has an axis of symmetry along which it rotates, designated as the z-axis. The rotating frame of reference is defined such that the center of mass of...
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Method to Measure Tone of Axial and Proximal Muscle
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自动化力场开发者和优化器平台:扭力修复参数化.

Alejandro Blanco-Gonzalez1, William Betancourt2, Ryan Michael Snyder3

  • 1ATTMOS Inc., 325 E Grand River Ave Ste 328, East Lansing, Michigan 48823, United States.

Journal of chemical information and modeling
|March 9, 2026
PubMed
概括
此摘要是机器生成的。

一个新的计算工具,自动化力场开发器和优化器 (AFFDO),生成准确的,定制的一般珀力场2 (GAFF2) 对类似药物分子的扭转参数,改进蛋白质-联体结合的自由能量模拟.

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科学领域:

  • 计算化学是一种计算化学.
  • 分子建模分子建模
  • 药物发现 药物发现

背景情况:

  • 通用珀力场 (GAFF) 广泛用于蛋白质 - 配体结合模拟.
  • 对于GAFF参数,特别是扭力参数,可能需要定制的重参数化,以便准确的结合性自由能计算.
  • 扭矩参数对药物样分子中的立体电子和立体效应敏感.

研究的目的:

  • 开发一个用户友好的计算工具,AFFDO,用于生成准确的,定制的GAFF2扭矩参数.
  • 通过定制参数化,提高蛋白质-联体结合自由能量模拟的准确性.
  • 为药物样分子优化力场参数提供灵活的平台.

主要方法:

  • AFFDO平台使用GPU加速密度函数理论 (DFT) 计算作为参考数据.
  • 它采用基于梯度的快速优化器,自动差异化以适应扭矩条件.
  • 该工具为给定配体选择关键扭矩,并生成优化的GAFF2参数.

主要成果:

  • 根据量子力学 (QM) 参考数据,AFFDO成功生成了改进的GAFF2扭矩参数.
  • 使用AFFDO对类似药物的分子进行参数化,导致了增强的蛋白质-连接体相对结合自由能量 (RBFE) 模拟.
  • 该工具在几个案例中证明了与实验RBFE值的改进一致.

结论:

  • AFFDO提供了一种高效准确的方法,用于开发定制的GAFF2扭矩参数.
  • 该平台提高了基于结构的药物发现中的分子模拟的可靠性.
  • AFFDO提供了一种有价值的解决方案,可以克服一般力场适用性的局限性.