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Super-resolution Fluorescence Microscopy01:37

Super-resolution Fluorescence Microscopy

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Super-resolution fluorescence microscopy (SRFM) provides a better resolution than conventional fluorescence microscopy by reducing the point spread function (PSF). PSF is the light intensity distribution from a point that causes it to appear blurred. Due to PSF, each fluorescing point appears bigger than its actual size, and it is the PSF interference of nearby fluorophores that causes the blurred image. Various approaches to achieving higher resolution through SRFM have recently been...
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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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相关实验视频

Updated: Jul 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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针对聚焦分子动力学的局部重新采样技巧

Joshua Fass1, Forrest York1, Matthew Wittmann1

  • 1Computation, Relay Therapeutics, Cambridge, Massachusetts 02139, United States.

Journal of chemical theory and computation
|September 14, 2023
PubMed
概括
此摘要是机器生成的。

本研究引入了一种计算方法,将抽样集中在大型系统的特定部分,显著降低非绑定交互的计算成本. 该方法通过使用辅助变量确保准确的采样,增强分子动力学模拟用于自由能量计算.

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科学领域:

  • 计算化学计算化学
  • 分子动力学模拟模型
  • 生物物理学的生物物理.

背景情况:

  • 在大型分子系统中计算非结合性相互作用是计算密集的.
  • 标准的分子动力学 (MD) 方法对于集中采样可能是低效的.
  • 准确的自由能量计算需要对相关配置进行广泛的抽样.

研究的目的:

  • 开发一种方法,将计算抽样工作集中在大型系统的用户定义区域上.
  • 为了降低与计算非绑定相互作用相关的计算成本.
  • 为了提高分子模拟中自由能量计算的效率.

主要方法:

  • 实施采样策略,重点关注大型系统的选定的子集.
  • 使用辅助变量来防止来自配置依赖选择的工件.
  • 将该方法与现有的技术联系起来,例如配置结和弹性屏障动态结.

主要成果:

  • 在计算力度上有明显的下降.
  • 通过考虑取决于配置的选择,实现了准确的采样.
  • 成功实施并验证了该方法.

结论:

  • 开发的方法有效地降低了分子动力学中的计算成本.
  • 它作为传统MD的宝贵补充,用于免费能源计算.
  • 该方法适用于绝对和相对约束的自由能量研究.