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RSC Advances
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April 28, 2022
A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets
Yunhao Xie, Yijing Liu, Renling Hu, et al.
Briefings in Bioinformatics
|
November 30, 2025
Improving the predictive performance of binding affinities and poses for protein-cyclic peptide complexes through fine-tuned MM/PBSA(GBSA)-based methods
Huifeng Zhao, Jianxiang Huang, Gaoqi Weng, et al.
Chemical Reviews
|
October 22, 2025
Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
Kai Zhu, Enrico Trizio, Jintu Zhang, et al.
Nature Communications
|
June 5, 2026
Targeting the intrinsically disordered AR-NTD through a machine learning-based enhanced sampling workflow
Kai Zhu, Huating Wang, Jintu Zhang, et al.
Journal of Chemical Theory and Computation
|
February 1, 2024
Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization
Renling Hu, Jintu Zhang, Yu Kang, et al.
Nature Communications
|
April 11, 2026
LaMGen: LLM-based 3D molecular generation for multi-target drug design
Qun Su, Qiaolin Gou, Hui Zhang, et al.
National Science Review
|
February 12, 2026
LamNet: an alchemical-path-aware graph neural network to accelerate binding free energy calculations for drug discovery and beyond
Renling Hu, Jialu Wu, Qun Su, et al.
Genome Biology
|
October 4, 2025
Biology-driven insights into the power of single-cell foundation models
Jialu Wu, Qing Ye, Yilin Wang, et al.
The Journal of Physical Chemistry Letters
|
June 16, 2025
LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery
Qun Su, Hui Zhang, Qiaolin Gou, et al.
Chemical Science
|
February 26, 2025
Robust protein-ligand interaction modeling through integrating physical laws and geometric knowledge for absolute binding free energy calculation
Qun Su, Jike Wang, Qiaolin Gou, et al.
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Search research articles
Search
Showing results (1-10 of 12) with videos related to
Sort By:
Page
of 2
RSC Advances
|
April 28, 2022
A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets
Yunhao Xie, Yijing Liu, Renling Hu, et al.
Briefings in Bioinformatics
|
November 30, 2025
Improving the predictive performance of binding affinities and poses for protein-cyclic peptide complexes through fine-tuned MM/PBSA(GBSA)-based methods
Huifeng Zhao, Jianxiang Huang, Gaoqi Weng, et al.
Chemical Reviews
|
October 22, 2025
Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
Kai Zhu, Enrico Trizio, Jintu Zhang, et al.
Nature Communications
|
June 5, 2026
Targeting the intrinsically disordered AR-NTD through a machine learning-based enhanced sampling workflow
Kai Zhu, Huating Wang, Jintu Zhang, et al.
Journal of Chemical Theory and Computation
|
February 1, 2024
Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization
Renling Hu, Jintu Zhang, Yu Kang, et al.
Nature Communications
|
April 11, 2026
LaMGen: LLM-based 3D molecular generation for multi-target drug design
Qun Su, Qiaolin Gou, Hui Zhang, et al.
National Science Review
|
February 12, 2026
LamNet: an alchemical-path-aware graph neural network to accelerate binding free energy calculations for drug discovery and beyond
Renling Hu, Jialu Wu, Qun Su, et al.
Genome Biology
|
October 4, 2025
Biology-driven insights into the power of single-cell foundation models
Jialu Wu, Qing Ye, Yilin Wang, et al.
The Journal of Physical Chemistry Letters
|
June 16, 2025
LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery
Qun Su, Hui Zhang, Qiaolin Gou, et al.
Chemical Science
|
February 26, 2025
Robust protein-ligand interaction modeling through integrating physical laws and geometric knowledge for absolute binding free energy calculation
Qun Su, Jike Wang, Qiaolin Gou, et al.
Page
of 2