Xiaohui Wang

Physical Chemistry, Peking University
Postdoctor 2020.9-2023.2
Research Area: Intrinsically disordered proteins, all-atom molecular dynamics, drug design
Email: xiaohuiw_at_pku.edu.cn

Experiences:

2011.9-2015.6, B. Sc. in Physics, Sichuan University

2015.9-2020.7, Ph.D., East China Normal University

2020.9-2023.2，Postdoctor, Peking University

Research Project:

Beijing Natural Science Foundation - Youth Science Project (2022), PI.

Beijing National Laboratory for Molecular Sciences (BMS) Junior Fellow, annual excellent project (2022), PI.

Publications:

1. Zhaoxi Sun*, Lei Zheng, Zuo-Yuan Zhang, Yalong Cong, Mao Wang, Xiaohui Wang*, Jingjing Yang, Zhirong Liu, and Zhe Huai*. Molecular modelling of ionic liquids: situations when charge scaling seems insufficient.  Molecules 28 (2), 800/1-19 (2023).

2. Xiaohui Wang,^# Bin Chong,^# Zhaoxi Sun, Hao Ruan, Yingguang Yang, Pengbo Song, and Zhirong Liu*. More is simpler: decomposition of ligand-binding affinity for proteins being disordered. Protein Sci. 31 (7), e4375 (2022). (# Contributed Equally.)

3. Xiaohui Wang*. Conformational fluctuations in GTP-bound K-Ras: a metadynamics perspective with harmonic linear discriminant analysis. J. Chem. Inf. Model. 61 (10), 5212-5222 (2021). https://pubs.acs.org/doi/10.1021/acs.jcim.1c00844

4. X. H. Wang and Z. X. Sun*. Determination of base flipping free energy landscapes from nonequilibrium stratification. J. Chem. Inf. Model. 59 (6), 2980-2994 (2019).

5. X. H. Wang, X. Z. Tu, B. M. Deng, J. Z. H. Zhang, and Z. X. Sun*. BAR-based adaptive steered MD for configurational sampling. J. Comput. Chem. 40 (12), 1270-1289 (2019).

6. X. H. Wang, Q. L. He, and Z. X. Sun*, BAR-based multi-dimensional nonequilibrium pulling for indirect construction of QM/MM free energy landscape. Phys. Chem. Chem. Phys. 21 (12), 6672-6688 (2019).

7. X. H. Wang, B. M. Deng, and Z. X. Sun*, Thermodynamics of helix formation in small peptides of varying length in vacuo, implicit solvent and explicit solvent, J. Mol. Model. 25 (1), 3/1-18 (2019).

8. X. H. Wang and Z. X. Sun*. Understanding PIM-1 kinase inhibitor interactions with free energy simulation. Phys. Chem. Chem. Phys. 21 (14), 7544-7558 (2019).

9. X. H. Wang, X. Z. Tu, J. Z. H.Zhang, and Z. X. Sun*. BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification. Phys. Chem. Chem. Phys. 20 (3), 2009-2021 (2018).

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