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Updated: Jun 28, 2025

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
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超级计算如何塑造药物设计:从多尺度QM/MM分子动力学模拟和机器学习辅助增强采样算法的角度来看

Giulia Rossetti1, Davide Mandelli2

  • 1Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany; Department of Neurology, University Hospital Aachen (UKA), RWTH Aachen University, Aachen, Germany; Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Jülich 52428, Germany. Electronic address: https://twitter.com/G_Rossetti_.

Current opinion in structural biology
|April 17, 2024
PubMed
概括

基于机器学习的量子力学/分子力学 (QM/MM) 和自由能量方法,为药物设计提供了更高的准确性,克服了传统高通量模拟的局限性.

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