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SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137

NIAID Data Ecosystem2026-05-02 收录

抗新冠病毒药物研发

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https://www.rcsb.org/structure/7MAX 数据链接链接失效反馈

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资源简介：

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137

应用场景：

创建时间：

2024-11-06

抗病毒肽设计

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The changes in the SARS-CoV-2 genome have resulted in the emergence of new variants. Some of the variants have been classified as variants of concern (VOC). These strains have higher transmission rate

Taylor & Francis Group2023-11-09 更新60

Docking scores and energy minimization of target proteins.

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蛋白质-配体相互作用

Molecular docking using models of receptor (protein) and ligand (Testosterone) was carried out using Schrodinger Glide Maestro, USA software. GPCR 205 displayed highest docking score of -8.3Kcal/mol.

Figshare2020-09-03 更新30

Hydrogen Bonding Penalty upon Ligand Binding

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药物结合自由能计算

Ligand binding involves breakage of hydrogen bonds with water molecules and formation of new hydrogen bonds between protein and ligand. In this work, the change of hydrogen bonding energy in the bindi

Figshare2016-01-18 更新10

Best docking scores among the different LeuRS domains.

蛋白质结构域对接

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Best docking scores among the different LeuRS domains.

NIAID Data Ecosystem40

Comparison of binding properties of vinblastine obtained from molecular docking using Autodock and experiments.

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抗癌药物结合特性

Comparison of binding properties of vinblastine obtained from molecular docking using Autodock and experiments.

Figshare2013-10-04 更新10