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Updated: Jul 22, 2025

Measuring Biomolecular DSC Profiles with Thermolabile Ligands to Rapidly Characterize Folding and Binding Interactions
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使用分离拓学的方法扩大绑定自由能量计算的范围

Hannah M Baumann1, Eric Dybeck2, Christopher L McClendon2

  • 1Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States.

Journal of chemical theory and computation
|July 24, 2023
PubMed
概括

一种新的分离拓法 (SepTop) 方法可以为各种药物分子进行准确的相对结合自由能量 (RBFE) 计算. 这种方法克服了传统的RBFE和绝对约束自由能量 (ABFE) 计算的局限性,加速了药物发现.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

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