Discovery of Novel Inhibitors of <i>Aspergillus fumigatus</i> DHODH via Virtual Screening, MD Simulation, and In Vitro Activity Assay by Kaige Li, Wei Xia, John Z. H. Zhang

Get full text

Discovery of New Synthetic Routes of Amino Acids in Prebiotic Chemistry by Xiao-Tian Li, Sixuan Mi, Yuzhi Xu, Bo-Wen Li, Tong Zhu, John Z. H. Zhang

Get full text

Insights into Binding Mechanisms of Potential Inhibitors Targeting PCSK9 Protein via Molecular Dynamics Simulation and Free Energy Calculation by Xingyu Wu, Xi Zhu, Min Fang, Fenghua Qi, Zhixiang Yin, John Z.H. Zhang, Shihua Luo, Tong Zhu, Ya Gao

Get full text

A Deep Learning-Augmented Density Functional Framework for Reaction Modeling with Chemical Accuracy by Jin Xiao, Yingfeng Zhang, Bowen Li, Shuwen Zhang, Ya Gao, Wei Chen, Han Wang, John Z. H. Zhang, Tong Zhu

Get full text

Pretrained E(3)-equivariant message-passing neural networks with multi-level representations for organic molecule spectra prediction by Yuzhi Xu, Daqian Bian, Cheng-Wei Ju, Fanyu Zhao, Pujun Xie, Yuanqing Wang, Wei Hu, Zhenrong Sun, John Z. H. Zhang, Tong Zhu

Get full text

Molecular dynamics and machine learning unlock possibilities in beauty design—A perspective by Yuzhi Xu, Haowei Ni, Fanyu Zhao, Qinhui Gao, Ziqing Zhao, Chia-Hua Chang, Yanran Huo, Shiyu Hu, Yike Zhang, Radu Grovu, Hermione He, John Z. H. Zhang, Yuanqing Wang

Get full text

Exploring Optimized Organic Fluorophore Search through Experimental Data-Driven Adaptive β‑VAE by Yuzhi Xu, Yongrui Luo, Bo Li, Weikang Jiang, Jinyu Zhang, Jiangbo Wei, Hanzhi Bai, Zhiqiang Wang, Jiankai Ge, Ruiming Lin, Zehan Mi, Haozhe Zhang, Yifeng Tang, Michael S. Jones, Xiaotian Li, John Z.H. Zhang, Cheng-Wei Ju

Get full text