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Journal of Biomolecular Structure and Dynamics Volume 37, 2019 - Issue 10
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Research Article

Exploring the drug resistance mechanism of active site, non-active site mutations and their cooperative effects in CRF01_AE HIV-1 protease: molecular dynamics simulations and free energy calculations

Vasavi C.S.School of Biosciences and Technology, VIT University, Vellore, India; View further author information
,
Ramasamy TamizhselviSchool of Biosciences and Technology, VIT University, Vellore, India; View further author information
&
Punnagai MunusamiCenter for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, IndiaCorrespondence[email protected]
View further author information
Pages 2608-2626 | Received 21 Feb 2018, Accepted 10 Jun 2018, Published online: 10 Jan 2019

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Vasavi C. S.Punnagai Munusami. (2023) Revealing the drug resistance mechanism of saquinavir due to G48V and V82F mutations in subtype CRF01_AE HIV-1 protease: molecular dynamics simulation and binding free energy calculations. Journal of Biomolecular Structure and Dynamics 41:3, pages 1000-1017.
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Pretisha Flora Cutinho, Ravi C. Shankar, Avinash Anand, Jaydeep Roy, Chetan H. Mehta, Usha Y. Nayak & Manikanta Murahari. (2020) Hit identification and drug repositioning of potential non-nucleoside reverse transcriptase inhibitors by structure-based approach using computational tools (part II). Journal of Biomolecular Structure and Dynamics 38:13, pages 3772-3789.
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Articles from other publishers (2)

Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita Rajkhowa, Ashwani Sharma, Subrata Sinha & Said Belaaouad. (2023) Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations. PLOS ONE 18:4, pages e0284539.
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Yanming Chen, Yafeng Tian, Ya Gao, Fengshou Wu, Xiaogang Luo, Xiulian Ju & Genyan Liu. (2020) In silico Design of Novel HIV-1 NNRTIs Based on Combined Modeling Studies of Dihydrofuro[3,4-d]pyrimidines. Frontiers in Chemistry 8.
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