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SAR and QSAR in Environmental Research Volume 32, 2021 - Issue 8
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Research Article

Insights into effect of the Asp25/Asp25ʹ protonation states on binding of inhibitors Amprenavir and MKP97 to HIV-1 protease using molecular dynamics simulations and MM-GBSA calculations

Y.X. YuSchool of Science, Shandong Jiaotong University, Jinan, ChinaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-4331-5355View further author information
ORCID Icon,
W. WangSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
H.B. SunSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
L.L. ZhangSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
S.L. WuSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
&
W.T. LiuSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
Pages 615-641 | Received 25 Mar 2021, Accepted 02 Jun 2021, Published online: 23 Jun 2021

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Y.X. Yu, W. Wang, H.B. Sun, L.L. Zhang, L.F. Wang & Y.Y. Yin. (2022) Decoding drug resistant mechanism of V32I, I50V and I84V mutations of HIV-1 protease on amprenavir binding by using molecular dynamics simulations and MM-GBSA calculations. SAR and QSAR in Environmental Research 33:10, pages 805-831.
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M.F. Sk, S. Haridev, R. Roy & P. Kar. (2021) Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study. SAR and QSAR in Environmental Research 32:11, pages 941-962.
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Y.X. Yu, W.T. Liu, H.Y. Li, W. Wang, H.B. Sun, L.L. Zhang & S.L. Wu. (2021) Decoding molecular mechanism underlying binding of drugs to HIV-1 protease with molecular dynamics simulations and MM-GBSA calculations. SAR and QSAR in Environmental Research 32:11, pages 889-915.
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