探索生物分子形态动力学与可极化力场AMOEBA和增强采样方法的里程碑

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Updated: Jun 26, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
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Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

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Xudong Yang1, Chengwen Liu1, Pengyu Ren1

  • 1Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States.

Journal of chemical theory and computation
|May 14, 2024
PubMed
概括

这项研究将AMOEBA极化力场与Milestoning集成在一起,以有效地研究生物分子结构动力学. 组合方法准确量化了DNA和RNA等系统的热力学和运动性质.

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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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