排序方式:
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
收錄情况:
WOS
SCOPUS
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
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:
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
收錄情况:
WOS
SCOPUS
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
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:
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
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:
4.418
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
收錄情况:
WOS
SCOPUS
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
收錄情况:
WOS
SCOPUS
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
收錄情况:
WOS
SCOPUS
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
收錄情况:
WOS
SCOPUS
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
收錄情况:
WOS
SCOPUS
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
收錄情况:
WOS
SCOPUS
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
收錄情况:
WOS
SCOPUS
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
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:
4.211
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
收錄情况:
WOS
SCOPUS
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
收錄情况:
WOS
SCOPUS
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],
收錄情况:
WOS
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