Mingjun Yang

8PUBLICATIONS
19CO-AUTHORS
Reaction kinetics and dynamicsCheminformatics and quantitative structure-activity relationshipsAtomic and molecular physicsComputational chemistryPlanning and decision making
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Publications (8)

|Aug 27, 2026
Coverage-Dependent Free-Energy Bottlenecks in CO Adsorption and Desorption on Ru(0001).

|Jun 01, 2026
Integrating Conformational Sampling and Siamese Learning to Predict Mutation-Induced Binding Affinity Changes in Abelson Tyrosine Kinase and Its Ligands.

|Apr 13, 2026
TripKa: Accurate and Scalable Acid-Base Dissociation Property Prediction via Triplet Interaction Networks and Physical Knowledge.

Wentao Wei, Jiahua Rao, Bai Xue

|Dec 29, 2023
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation.

Bai Xue, Qingyi Yang, Qiaochu Zhang

|Aug 07, 2023
Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study.

Lin Wei, Min Xu, Zhiqiang Liu

|Jun 04, 2021
A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery.

Zhixiong Lin, Junjie Zou, Shuai Liu

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Frequent Collaborators

3 joint publications

Gianpaolo Gobbo

2 joint publications

Bai Xue

1 joint publications

Tai-Sung Lee

1 joint publications

Daniel P Raleigh