Luhua Lai

Academy of Medical Sciences — United Kingdom

Computer Science · Physical Sciences

70h-index20.9kcitations526works5.52yr avg
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Research Topics

Computational Drug Discovery Methods(142), Protein Structure and Dynamics(119), Enzyme Structure and Function(54), Chemical Synthesis and Analysis(48), RNA and protein synthesis mechanisms(31)

Publications525 total

FuzzAletheia: Mapping dynamic interaction landscapes of intrinsically disordered protein-ligand complexes to accelerate ligand optimization
2025Open Access
Slab-PTM: A Coarse-Grained Force-Field Parameter Patch for Modeling Post-Translational Modification Effects on Biomolecular Condensates
2025Open Access
Protein IDR linkers regulate overall protein conformation and phase separation
Cell Reports Physical Science·2025Open Access
<scp>DiffPepDock</scp> : Efficient protein–peptide docking and binder screening via <scp>SE</scp> (3)‐equivariant diffusion
Protein Science·2025· 1 citedOpen Access
Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction
Journal of Chemical Information and Modeling·2025· 7 cited
GeoEvoBuilder: A deep learning framework for efficient functional and thermostable protein design
Proceedings of the National Academy of Sciences·2025
MGTbind: a comprehensive database of molecular glue ternary interactome
Nucleic Acids Research·2025· 3 citedOpen Access
Targeting SARS-CoV-2 Receptor Binding Domain and Main Protease with D-Peptides
Journal of Chemical Information and Modeling·2025
MedFact: Benchmarking the Fact-Checking Capabilities of Large Language Models on Chinese Medical Texts
arXiv (Cornell University)·2025Open Access
Reinforcement Learning-Based Target-Specific <i>De Novo</i> Design of Cyclic Peptide Binders
Journal of Medicinal Chemistry·2025· 4 cited
Identification of gut microbial bile acid metabolic enzymes via an AI-assisted pipeline
Cell·2025· 22 cited
Multi‐Helical Architectures and Heteroatom Doping: Design Strategies for Enhancing Photophysical Performance in Helicene‐Based Materials
Advanced Optical Materials·2025· 6 cited
Sequence and Structure-based Prediction of Allosteric Sites
Journal of Molecular Biology·2025· 3 cited
Emergency Bentall Procedure for Acute Type A Aortic Dissection in a Patient With Preterm Twin Pregnancy
The Annals of Thoracic Surgery·2025· 1 cited
Comparative assessment of co-folding methods for molecular glue ternary structure prediction
2025· 3 citedOpen Access
Computer-Aided Drug Discovery for Undruggable Targets
Chemical Reviews·2025· 21 cited
Optimization of Valuation Models for AI Investment Projects and Decision Support
European Journal of AI Computing & Informatics·2025· 1 citedOpen Access
GPX4 activator enhances neuroprotection and functional recovery in spinal cord injury
Journal of Orthopaedic Translation·2025· 6 citedOpen Access
<i>De Novo</i> Design of Cyclic Peptide Binders Based on Fragment Docking and Assembling
Journal of Chemical Information and Modeling·2025· 5 cited
Author Correction: Accelerating discovery of bioactive ligands with pharmacophore-informed generative models
Nature Communications·2025Open Access
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Frequent Co-authors

Jianfeng Pei(18), Youjun Xu(8), Renxiao Wang(6), Chao Tang(5), Shiwei Wang(4), Weilin Zhang(4), Qi Ouyang(4), Ping Wei(4), Changkang Huang(4), Wenzhe Ma(4), Keqiang Fan(3), Ying Liu(3), Ying Gao(3), Yaxia Yuan(3), Kun Yang(3), Xiaobing Deng(3), Yihang Shen(2), Zengxiang Ge(2), Hao Ruan(2), Sheng Zhong(2)