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Alejandro Blanco-Gonzalez1, William Betancourt2, Ryan Michael Snyder3

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

概括

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.

相关概念视频

Torsional Pendulum01:09

Torsional Pendulum

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...
7.7K
Bending and Torsional Moments01:20

Bending and Torsional Moments

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...
6.2K
Angle of Twist - Elastic Range01:13

Angle of Twist - Elastic Range

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

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

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

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...
899