1.Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling

Tan, SY, Zhang, QQ,     More...

Tan, SY, Zhang, QQ, Wang, J, Gao, P, Xie, GT, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2022, Volume 13, Issue 5, Pages 599-612

收錄情况： WOS SCOPUS

WOS核心合集引用: 11  2022影響因子:  5.0  发表年影響因子:  5.0 

2.Uncovering the Effect of pS202/pT205/pS208 Triple Phosphorylations on the Conformational Features of the Key Fragment G192-T212 of Tau Protein

Liu, HL, Li, Q, Xion     More...

Liu, HL, Li, Q, Xiong, CM, Zhong, HY, Zhang, QQ, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2021, Volume 12, Issue 6, Pages 1039-1048

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WOS核心合集引用: 4  2022影響因子:  5.0  发表年影響因子:  5.780 

3.Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting LRRK2 Kinase Domain

Tan, SY, Gong, XQ, L     More...

Tan, SY, Gong, XQ, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2021, Volume 12, Issue 17, Pages 3214-3224

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WOS核心合集引用: 10  2022影響因子:  5.0  发表年影響因子:  5.780 

4.Understanding the Polypharmacological Profiles of Triple Reuptake Inhibitors by Molecular Simulation

Tu, G, Fu, TT, Yang,     More...

Tu, G, Fu, TT, Yang, FY, Yang, JY, Zhang, Z, Yao, XJ, Xue, WW, Zhu, F     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2021, Volume 12, Issue 11, Pages 2013-2026

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WOS核心合集引用: 17  2022影響因子:  5.0  发表年影響因子:  5.780 

5.Deep Scoring Neural Network Replacing the Scoring Function Components to Improve the Performance of Structure-Based Molecular Docking

Yang, LJ, Yang, GH,     More...

Yang, LJ, Yang, GH, Chen, XL, Yang, Q, Yao, XJ, Bing, ZT, Niu, YZ, Huang, L, Yang, L     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2021, Volume 12, Issue 12, Pages 2133-2142

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WOS核心合集引用: 10  2022影響因子:  5.0  发表年影響因子:  5.780 

6.Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations

An, XL, Bai, QF, Bin     More...

An, XL, Bai, QF, Bing, ZT, Liu, HL, Zhang, QQ, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2020, Volume 11, Issue 4, Pages 628-637

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WOS核心合集引用: 10  2022影響因子:  5.0  发表年影響因子:  4.418 

7.Unraveling the Molecular Mechanism of Prion H2 C-Terminus Misfolding by Metadynamics Simulations

Xu, ZR, Liu, HL, Wan     More...

Xu, ZR, Liu, HL, Wang, S, Zhang, QQ, Yao, XJ, Zhou, SY, Liu, HX     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2020, Volume 11, Issue 5, Pages 772-782

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WOS核心合集引用: 2  2022影響因子:  5.0  发表年影響因子:  4.418 

8.How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the kappa-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation

An, XL, Bai, QF, Bin     More...

An, XL, Bai, QF, Bing, ZT, Zhou, SY, Shi, DF, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2019, Volume 10, Issue 3, Pages 1575-1584

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WOS核心合集引用: 7  2022影響因子:  5.0  发表年影響因子:  4.486 

9.Disclosing the Template-Induced Misfolding Mechanism of Tau Protein by Studying the Dissociation of the Boundary Chain from the Formed Tau Fibril Based on a Steered Molecular Dynamics Simulation

Liu, HL, Liu, XW, Zh     More...

Liu, HL, Liu, XW, Zhou, SY, An, XL, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2019, Volume 10, Issue 3, Pages 1854-1865

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WOS核心合集引用: 12  2022影響因子:  5.0  发表年影響因子:  4.486 

10.How Does Chirality Determine the Selective Inhibition of Histone Deacetylase 6? A Lesson from Trichostatin A Enantiomers Based on Molecular Dynamics

Zhang, Y, Ying, JB,     More...

Zhang, Y, Ying, JB, Hong, JJ, Li, FC, Fu, TT, Yang, FY, Zheng, GX, Yao, XJ, Lou, Y, Qiu, YQ, Xue, WW, Zhu, F     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2019, Volume 10, Issue 5, Pages 2467-2480

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WOS核心合集引用: 80  2022影響因子:  5.0  发表年影響因子:  4.486 

11.pH-Induced Misfolding Mechanism of Prion Protein: Insights from Microsecond-Accelerated Molecular Dynamics Simulations

Zhou, SY, Shi, DF, L     More...

Zhou, SY, Shi, DF, Liu, XW, Yao, XJ, Da, LT, Liu, HX     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2019, Volume 10, Issue 6, Pages 2718-2729

收錄情况： WOS SCOPUS

WOS核心合集引用: 10  2022影響因子:  5.0  发表年影響因子:  4.486 

12.Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation

Liu, HL, Zhong, HY,     More...

Liu, HL, Zhong, HY, Liu, XW, Zhou, SY, Tan, SY, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2019, Volume 10, Issue 12, Pages 4810-4823

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WOS核心合集引用: 28  2022影響因子:  5.0  发表年影響因子:  4.486 

13.What Contributes to Serotonin-Norepinephrine Reuptake Inhibitors' Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation

Xue, WW, Yang, FY, W     More...

Xue, WW, Yang, FY, Wang, PP, Zheng, GX, Chen, YZ, Yao, XJ, Zhu, F     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2018, Volume 9, Issue 5, Pages 1128-1140

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WOS核心合集引用: 212  2022影響因子:  5.0  发表年影響因子:  3.861 

14.Exploring the Binding Mechanism of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators in Clinical Trials by Molecular Dynamics Simulations

Fu, TT, Zheng, GX, T     More...

Fu, TT, Zheng, GX, Tu, G, Yang, FY, Chen, YZ, Yao, XJ, Li, XF, Xue, WW, Zhu, F     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2018, Volume 9, Issue 6, Pages 1492-1502

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WOS核心合集引用: 104  2022影響因子:  5.0  发表年影響因子:  3.861 

15.Molecular Dynamics Simulation Study on the Binding and Stabilization Mechanism of Antiprion Compounds to the "Hot Spot" Region of PrPC

Zhou, SY, Liu, XW, A     More...

Zhou, SY, Liu, XW, An, XL, Yao, XJ, Liu, HX     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2017, Volume 8, Issue 11, Pages 2446-2456

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WOS核心合集引用: 10  2022影響因子:  5.0  发表年影響因子:  4.211 

16.Experimental and Theoretical Insights into the Inhibition Mechanism of Prion Fibrillation by Resveratrol and its Derivatives

Li, LL, Zhu, YC, Zho     More...

Li, LL, Zhu, YC, Zhou, SY, An, XL, Zhang, Y, Bai, QF, He, YX, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2017, Volume 8, Issue 12, Pages 2698-2707

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WOS核心合集引用: 14  2022影響因子:  5.0  发表年影響因子:  4.211 

17.Differentiating Physicochemical Properties between Addictive and Nonaddictive ADHD Drugs Revealed by Molecular Dynamics Simulation Studies

Wang, PP, Zhang, XY,     More...

Wang, PP, Zhang, XY, Fu, TT, Li, S, Li, B, Xue, WW, Yao, XJ, Chen, YZ, Zhu, F     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193], Published 2017, Volume 8, Issue 6, Pages 1416-1428

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WOS核心合集引用: 56  2022影響因子:  5.0  发表年影響因子:  4.211 

18.Identification of LRRK2 Inhibitors through Computational Drug Repurposing

Tan, SY, Lu, RQ, Yao     More...

Tan, SY, Lu, RQ, Yao, DH, Wang, J, Gao, P, Xie, GT, Liu, HX, Yao, XJ     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193],

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WOS核心合集引用: 6  2022影響因子:  5.0 

19.Investigating the Dynamic Binding Behavior of PMX53 Cooperating with Allosteric Antagonist NDT9513727 to C5a Anaphylatoxin Chemotactic Receptor 1 through Gaussian Accelerated Molecular Dynamics and Free-Energy Perturbation Simulations

Xiaoli, A, Yuzhen, N     More...

Xiaoli, A, Yuzhen, N, Qiong, Y, Yang, L, Yao, XJ, Bing, ZT     Less

ACS CHEMICAL NEUROSCIENCE[1948-7193],

收錄情况： WOS

WOS核心合集引用: 3  2022影響因子:  5.0