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Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations.
Front Mol Biosci. 2020 Jun 17;7:114. doi: 10.3389/fmolb.2020.00114. eCollection 2020.
Front Mol Biosci. 2020.
PMID: 32626725
Free PMC article.
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2.
Rifai EA, van Dijk M, Vermeulen NPE, Geerke DP.
Rifai EA, et al.
J Comput Aided Mol Des. 2018 Jan;32(1):239-249. doi: 10.1007/s10822-017-0055-0. Epub 2017 Sep 9.
J Comput Aided Mol Des. 2018.
PMID: 28889350
Free PMC article.
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eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations.
Capoferri L, van Dijk M, Rustenburg AS, Wassenaar TA, Kooi DP, Rifai EA, Vermeulen NPE, Geerke DP.
Capoferri L, et al. Among authors: rifai ea.
J Cheminform. 2017 Nov 21;9(1):58. doi: 10.1186/s13321-017-0243-x.
J Cheminform. 2017.
PMID: 29159598
Free PMC article.
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Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation.
Rifai EA, Ferrario V, Pleiss J, Geerke DP.
Rifai EA, et al.
J Chem Theory Comput. 2020 Feb 11;16(2):1300-1310. doi: 10.1021/acs.jctc.9b00890. Epub 2020 Jan 21.
J Chem Theory Comput. 2020.
PMID: 31894691
Free PMC article.
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A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation.
Rifai EA, van Dijk M, Vermeulen NPE, Yanuar A, Geerke DP.
Rifai EA, et al.
J Chem Inf Model. 2019 Sep 23;59(9):4018-4033. doi: 10.1021/acs.jcim.9b00609. Epub 2019 Sep 11.
J Chem Inf Model. 2019.
PMID: 31461271
Free PMC article.
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Two triterpenoids from Rubus fraxinifolius leaves and their tyrosinase and elastase inhibitory activities.
Desmiaty Y, Hanafi M, Saputri FC, Elya B, Rifai EA, Syahdi RR.
Desmiaty Y, et al. Among authors: rifai ea.
Sci Rep. 2021 Oct 14;11(1):20452. doi: 10.1038/s41598-021-99970-x.
Sci Rep. 2021.
PMID: 34650166
Free PMC article.
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Pentoxifylline effects on capacitation and fertility of stallion epididymal sperm.
Guasti PN, Monteiro GA, Maziero RR, Carmo MT, Dell'Aqua JA Jr, Crespilho AM, Rifai EA, Papa FO.
Guasti PN, et al. Among authors: rifai ea.
Anim Reprod Sci. 2017 Apr;179:27-34. doi: 10.1016/j.anireprosci.2017.01.013. Epub 2017 Feb 3.
Anim Reprod Sci. 2017.
PMID: 28238445
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