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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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