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Updated: Feb 13, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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QuPepFold:用于混合量子-经典蛋白质折叠模拟的python包,使用CVaR优化的VQE.

Akshay Uttarkar1, Vidya Niranjan1,2, Amit Saxena3

  • 1Department of Biotechnology, R V College of Engineering, (Affiliated to Visvesvaraya Technological University, Belagavi), Bangalore, Karnataka, India.

PloS one
|February 11, 2026
PubMed
概括

QuPepFold使折叠的量子古典模拟实现了民主化,加速了用于药物发现的内在无序区域 (IDR) 的探索. 这个新包可以提高结构生物学中的计算效率和准确性.

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