相关实验视频

Updated: Jun 28, 2025

A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

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使用P-score排名精确预测动态蛋白质-连接体结合

Peter E G F Ibrahim1, Fabio Zuccotto1, Ulrich Zachariae1

  • 1Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, University of Dundee, Dundee, UK.

Journal of computational chemistry
|April 22, 2024
PubMed
概括

这项研究引入了一种新的计算工作流,将分子动力学和量子力学结合起来,以改善蛋白质-连接体结合的预测. 新的P-score方法通过考虑居住时间和相互作用能量来提高准确性.

关键词:
在P-score上,我们得到了P-score.约束性姿势预测预测动态平均数 量子力学 碎片 分子轨道 分子轨道监督的分子动力学.

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