Research Center for Pharmacoinformatics (Sun Lab)

College of Pharmacy, Harbin Medical University

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Our Research Summary

We use multi-scale computational modeling techniques to decipher the Structure - Dynamics - Function Relationships of Biomolecules and for Drug Design.

Our Directions

Protein Allostery

We are interested to know how proten allostery shape protein functions

Protein-Protein Binding

Can computational modeling provide a ensemble-binding picture for protein-protein binding ?

Protein/RNA-Drug Binding

How to accurately predict the binding sites of druggable molecules on biomolecule targets that are of great therapeutic potentials ?

Drug Design

To make it better a drug with the aid of computational modeling

In Computation Power We Believe

Our Work

CG and AAMD Combined to Reveal Protein-Protein Binding Modes

Absolute Binding Free Energies between Small Molecules and Nucleic Acids

Allostery Mechanisms of Multi-domain Proteins

Searching Novel Small Molecule Binding Sites on a Classic Protein Target

People

Dr. Bin Sun is now an Assistant Professor and the Principal Investigator (PI) of the Research Center for Pharmacoinformatics in the College of Pharmacy, Harbin Medical University. He studied in the Huazhong University of Scienece and Technology from 2008-2015 to obtain BSc and Master degrees in Biopharmacy and Medicinal Chemistry, respectively. After that he went to University of Kentucky to pursue a doctoral degree in Computational Biochemisty with Prof. Peter M. Kekenes-Huskey from 2015-2019. After a two-years' postdoc experience in the Stritch School of Medicine, Loyola University Chicago, he obtained the current position. His research interests are to use computational modeling techniques (mostly molecular dynamics simulations) to "observe" how proteins and nucleic acids behave in a microscopic world, and to reveal the thermodynamics and biophysics underlying these events. While still being facinated by the endless theoretical beauty beneath the biomolecule events, he is also passionate to apply these understandings to better design drugs.

Postdocs

Dr. Sichao Huang

PhD Students

Qian Zhang

Haoyang Du

Jin Peng

Master Students

Te Liu

Xiaohui Chen

Wenjian Li

Hao Wang

Undergraduate Student

Yinghao Guo

Publications (Google Scholar)

  1. Bin Sun, Wei Gao, Xinyuan Yu, Chunpeng Zhang, Haoyang Du, Yakun Luo, Jiuxin Zhu, Piaoping Yang* and Manjie Zhang*, Charge Regulated pH/NIR Dual Responsive Nanoplatforms Centered on Cuproptosis for Enhanced Cancer Theranostics. 2024, Biomaterials.

  2. Liu Te, Sichao Huang, Qian Zhang, Yu Xia, Manjie Zhang*, Bin Sun*, Reconciling ASPP-p53 binding mode discrepancies through an ensemble binding framework that bridges crystallography and NMR data. 2024, PLoS Computational Biology.

  3. Wenbo Qu,...,Zhenwei Pan, Kun Wang, Bo Yu, Bin Sun*, Shuijie Li*, Jinwei Tian* Long Noncoding RNA Gpr137b-ps Promotes Advanced Atherosclerosis via the Regulation of Autophagy in Macrophages. 2023, Arteriosclerosis, Thrombosis, and Vascular Biology.

  4. Bin Sun*, Te Liu, Manjie Zhang*, Shuijie Li*, Synergistic binding of ATP and nucleic acids necessitates UPF1's ATPase functional cycle. 2023, Journal of Chemical Information and Modeling.

  5. Bin Sun, and Peter M. Kekenes-Huskey, Myofilament-associated proteins with intrinsic disorder (MAPIDs) and their resolution by computational modeling. 2023, Quarterly Reviews of Biophysics.

  6. Bin Sun, Yong Zhang, and Baofeng Yang, Computation-aided novel epitope prediction by targeting spike protein's functional dynamics in Omicron. 2023, Frigid Zone Medicine.

  7. Bin Sun*, and Peter M. Kekenes-Huskey, The Calmodulin's Interdomain Linker is Optimized for Dynamics Signal Transmission and Calcium Binding. 2022, Journal of Chemical Information and Modeling.

  8. Bin Sun, Xuan Fang, Christopher N. Johnson, Garrett Hauck, Jonathan P. Davis and Peter M. Kekenes-Huskey, The non-canonical interaction between calmodulin and calcineurin contributes to the differential regulation of plant-derived calmodulins on calcineurin. 2021, Journal of Chemical Information and Modeling.

  9. Bin Sun, Bradley D Stewart, Amir N Kucharski and Peter M Kekenes-Huskey. Thermodynamics of cation binding to the sarco/endoplasmic reticulum calcium ATPase pump and impacts on enzyme function. 2019, Journal of Chemical Theory and Computation.

  10. Bin Sun and Peter M Kekenes-Huskey, Assessing the role of calmodulin's linker flexibility in target binding. 2021, International Journal of Molecular Science.

  11. Bin Sun and Peter M Kekenes-Huskey, Molecular Basis of S100A1 Activation and Target Regulation Within Physiological Cytosolic Ca2+ Levels. 2020, Frontiers in Molecular Biosciences.

  12. Bin Sun, Ryan Blood, Selcuk Atalay, Dylan Colli, Stephen E. Rankin, Barbara L. Knutson, Peter M Kekenes-Huskey, Simulation-Based Characterization of Electrolytes and Small Molecule Diffusion in OrientedMesoporous Silica Thin Films. Computational Materials, Chemistry, and Biochemistry: From BoldInitiatives to the Last Mile. 2021 Springer Series in Materials Science, Springer. Book Chapter.

  13. Bin Sun, Darin Vaughan, Svetlana Tikunova, Trevor P. Creamer, Jonathan P. Davis and Peter M Kekenes-Huskey. Calmodulin-Calcineurin Interaction beyond the Calmodulin-Binding Region Contributes to Calcineurin Activation. 2019, Biochemistry.

  14. Bin Sun, Erik C Cook, Trevor P Creamer and Peter M Kekenes-Huskey. Electrostatic control of calcineurin's intrinsically-disordered regulatory domain binding to calmodulin. 2018, Biochimica et Biophysica Acta (BBA)-General Subjects.

News & Events

Group gatherings ....

Conference and Presentation

  1. Te Liu and Yu Xia presented posters on the 7th Frontier Forum of the Acta Sinica Pharmacologica (第7届《药学学报》前沿论坛) on 2023 04/08-04/09 in HaiKou, China

  2. Dr. Sun gave an oral presentation in the 17th National Computational Chemistry Conference (第17届 全国计算化学学术会议) on 2023 07/21-07/24 in Xining, China

  3. Dr. Sun gave an oral presentation in the 34th Annual Academic Meeting of the Chinese Chemical Society (中国化学会第34届学术年会) on 2024 06/15-06/18 in Guangzhou, China

  4. Dr. Sun was invited to give a talk in the 2nd National Academic Conference on Biomolecular Structure Prediction and Simulation (第二届全国生物分子结构预测与模拟学术会议) on 2024 06/27-06/30 in Hulunbuir, China

  5. Graduate student Te Liu was qualified to attend the 4th MindSpore SPONGE Summer Camp (昇思MindSpore SPONGE暑期学校) hosted by the ShenZhen Graduate School of Peking University on 2024 08/22 - 08/25

  6. Dr. Sun was invited to give a talk on the "Structure Prediction and Simulations of Biomolecules in the era of AlphaFold" forum on 2024 10/09 - 10/12 in HaiKou, China

Contacts

Email: binsun@hrbmu.edu.cn

Address: 157 Baojian Road, Nangang district, Harbin, China 150081

Openings

Applications for admission to master research programmes, are available. Please contact Dr. Sun

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