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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 1
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Research Articles

Molecular dynamics simulation and free energy calculation studies of the binding mechanism of allosteric inhibitors with TrkA kinase

Xiaoyun WuGuangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. ChinaCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-5407-9311View further author information
ORCID Icon,
Qinlan LiGuangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. ChinaView further author information
,
Shanhe WanGuangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. ChinaView further author information
&
Jiajie ZhangGuangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. ChinaCorrespondence[email protected]
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Pages 202-208 | Received 30 Sep 2019, Accepted 14 Dec 2019, Published online: 30 Dec 2019

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Yalong Cong, Lili Duan, Kaifang Huang, Jinxiao Bao & John Z. H. Zhang. (2021) Alanine scanning combined with interaction entropy studying the differences of binding mechanism on HIV-1 and HIV-2 proteases with inhibitor. Journal of Biomolecular Structure and Dynamics 39:5, pages 1588-1599.
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Akshaya Murugesan, Saravanan Konda Mani, Shabnaz Koochakkhani, Kumar Subramanian, Jayalakshmi Kandhavelu, Ramesh Thiyagarajan, Atash V. Gurbanov, Kamran T. Mahmudov & Meenakshisundaram Kandhavelu. (2024) Design, synthesis and anticancer evaluation of novel arylhydrazones of active methylene compounds. International Journal of Biological Macromolecules 254, pages 127909.
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Rua M. Mukhtar, Nihal Abdelmoniem, Hisham A. Elrufaie, Alaa Edris, Hiba Ghaboosh, Mohanad A. Mahgoub, Elrashied A. E. Garelnabi, Wadah Osman, Asmaa E. Sherif, Ahmed Ashour, Kholoud F. Ghazawi, Waad A. Samman, Aisha A. Alhaddad, Rawan Bafail, Sabrin R. M. Ibrahim, Gamal A. Mohamed & Abdulrahim A. Alzain. (2023) Unlocking the potential of approved drugs for the allosteric inhibition of tropomyosin-receptor kinase A using molecular docking and molecular dynamics studies. Frontiers in Chemistry 11.
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Hailan He, Hui Luo, Biao Qian, Hui Xu, Guoxi Zhang, Xiaofeng Zou & Junrong Zou. (2023) Autonomic Nervous System Dysfunction Is Related to Chronic Prostatitis/Chronic Pelvic Pain Syndrome. The World Journal of Men's Health 41.
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Lina Yu, Jie Bi, Yu Song & Mingqing Wang. (2022) Isotherm, Thermodynamics, and Kinetics of Methyl Orange Adsorption onto Magnetic Resin of Chitosan Microspheres. International Journal of Molecular Sciences 23:22, pages 13839.
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Yongchang Su, Shicheng Chen, Shuilin Cai, Shuji Liu, Nan Pan, Jie Su, Kun Qiao, Min Xu, Bei Chen, Suping Yang & Zhiyu Liu. (2021) A Novel Angiotensin-I-Converting Enzyme (ACE) Inhibitory Peptide from Takifugu flavidus. Marine Drugs 19:12, pages 651.
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