Xiaojun Yao

40PUBLICATIONS
60CO-AUTHORS
Biomolecular modelling and designPharmaceutical delivery technologiesComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Computational neuroscience (incl. mathematical neuroscience and theoretical neuroscience)Micro- and nanosystems
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Publications (40)

|Sep 10, 2026
CoCoBind: Consistency-Contrastive Multitask Learning for RNA-Ligand Interaction and Binding Site Prediction.

|Sep 09, 2026
A Biweekly GLP-1R Agonist Designed With Drug-Free Intervals for Enhanced Efficacy, Receptor Homeostasis and Gastrointestinal Tolerability.

|Aug 31, 2026
An OpenMM-Based ML/MM-MMGBSA Workflow for End-point Protein-Ligand Binding Energy Ranking.

|Jul 10, 2026
TPS-Flow: Physics-Guided Flow-Based Generative Modeling of Protein Transition Paths.

|Jul 06, 2026
Discovery of a Potent NAMPT-Targeting PROTAC for the Suppression of Triple-Negative Breast Cancer via Macrophage Reprogramming.

|Jun 30, 2026
Bioorthogonal Catalytic Microneedles Based on a Cytotoxic PEI Matrix for Synergistic Melanoma Therapy.

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Frequent Collaborators

12 joint publications

Huanxiang Liu

9 joint publications

Tingjun Hou

4 joint publications

Qianqian Zhang

4 joint publications

Linlin Zhuo