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Updated: Jan 10, 2026

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches
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基准测试自由能量计算:对两个蛋白质系统的两个模拟软件平台的单个和双重突变进行分析

Shivani Gupta1,2, Qinfang Sun1,2, Ronald M Levy1,2

  • 1Center for Biophysics and Computational Biology, Temple University, Philadelphia, PA, USA.

bioRxiv : the preprint server for biology
|November 24, 2025
PubMed
概括

自由能量扰动 (FEP) 模拟可以准确预测突变导致的蛋白质稳定性变化. 施罗丁格和GROMACS软件平台在计算S核酶和T4溶酶单个和双重突变的自由能量变化方面都表现出高可靠性.

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