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Updated: Jun 20, 2025

Constructing Cyclic Peptides Using an On-Tether Sulfonium Center
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含有高温分子动力学烯残留的循环的精确结构预测

Botao Dai1, Jia-Nan Chen1, Qing Zeng1

  • 1Lab of Computational Chemistry and Drug Design, State Key Laboratory of Chemical Oncogenomics, Peking University Shenzhen Graduate School, Shenzhen 518055, China.

The journal of physical chemistry. B
|July 19, 2024
PubMed
概括

这项研究引入了一种新的计算方法,它结合了高温分子动力学和先进的重量计,用于准确的循环结构预测. 该协议有效地模拟了cis-prolyl键,这对于药物开发至关重要.

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