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Updated: Jul 8, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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用分子力场进行可差分的旋转器采样

Congzhou M Sha1,2, Jian Wang2, Nikolay V Dokholyan1,2,3,4,5

  • 1Department of Engineering Science and Mechanics, Penn State University, University Park, PA USA.

Briefings in bioinformatics
|December 14, 2023
PubMed
概括

博尔兹曼发生器是一种神经网络方法,为研究宏分子结构和功能提供了比传统分子动力学 (MD) 更快的热力学平衡的趋同.

关键词:
博尔茨曼发电机是什么意思可以区分的编程编程.分子动力学分子动力学神经网络的神经网络的神经网络美国轮回采样采样统计力学的统计力学.

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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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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