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June 23, 2021SAR and QSAR in environmental researchOpen Access

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

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YYY.X. YuWWW. WangHSH.B. Sun

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Yu et al. (2021) studied this question.

synapsesocial.com/papers/6a20005ad4e6d3589704c7behttps://doi.org/10.1080/1062936x.2021.1939149
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  4. 4Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses2019 · 59 citations