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physics.chem-ph2025
TRIDS: AI-native molecular docking framework for accelerating high-throughput virtual screening with physically valid binding poses
Xuhan Liu, Baohua Zhang, Yue Xue +7
Molecular docking is a cornerstone of drug discovery for unveiling the mechanism of ligand-receptor interactions. With the recent advances of deep learning (DL), AI-powered molecul…
physics.comp-ph2025★ 1 cited
Large Language Models as AI Agents for Digital Atoms and Molecules: Catalyzing a New Era in Computational Biophysics
Yijie Xia, Xiaohan Lin, Zicheng Ma +9
In computational biophysics, where molecular data is expanding rapidly and system complexity is increasing exponentially, large language models (LLMs) and agent-based systems are f…