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    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...

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

    收錄情况: WOS

    2021影響因子:  5.780 

    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...

    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:  2021影響因子:  5.780  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...

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

    收錄情况: WOS

    2021影響因子:  5.780  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...

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

    收錄情况: WOS

    2021影響因子:  5.780  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...

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

    收錄情况: WOS

    2021影響因子:  5.780  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...

    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:  2021影響因子:  5.780  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...

    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:  2021影響因子:  5.780  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...

    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:  2021影響因子:  5.780  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...

    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:  2021影響因子:  5.780  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...

    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: 56  2021影響因子:  5.780  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...

    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:  2021影響因子:  5.780  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...

    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: 14  2021影響因子:  5.780  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...

    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: 141  2021影響因子:  5.780  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...

    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: 71  2021影響因子:  5.780  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...

    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:  2021影響因子:  5.780  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...

    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:  2021影響因子:  5.780  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...

    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: 53  2021影響因子:  5.780  发表年影響因子:  4.211 

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