South African Abietane Diterpenoids and Their Analogs as Potential Antimalarials: Novel Insights from Hybrid Computational Approaches남아프리카 아비에타네 디터페노이드 및 그 유사체의 잠재적 항말라리아제: 하이브리드 컴퓨팅 접근법에서의 새로운 통찰력Article Published on 2019-11-072024-08-11 Journal: Molecules [Category] 말라리아, [키워드] binding free energy docking dynamic residue interaction network falcipains Molecular dynamics simulation [DOI] 10.3390/molecules24224036 PMC 바로가기 [Article Type] Article
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Structural insights into the Middle East respiratory syndrome coronavirus 4a protein and its dsRNA binding mechanismArticle Published on 2017-09-122022-10-29 Journal: Scientific Reports [Category] Coronavirus, MERS, [키워드] addition Analysis Antiviral binding free energy binding mechanism Contact dsRNA engage exhibit explained highlight host immune system host’s immune system immune evasion investigated Mask mechanism MERS-CoV MERS-CoV protein 4a Middle East molecular Multiple p4a pharmacophore Protein Proteins recognize recognizing residue residues respiratory syndrome coronavirus response stability Stress Structural analysis suggested type 1 interferon variant viral dsRNA α1 helix [DOI] 10.1038/s41598-017-11736-6 PMC 바로가기 [Article Type] Article
Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulationsarticle Published on 2017-05-312024-09-01 Journal: Journal of Molecular Modeling [Category] 폐렴구균 감염증, [키워드] binding free energy Conformational Entropy DNA methylation free energy perturbation m5C m6A MM-PBSA restriction endonuclease Sequence specificity [Article Type] article
Understanding the cross-resistance of oseltamivir to H1N1 and H5N1 influenza A neuraminidase mutations using multidimensional computational analysesArticle Published on 2015-07-312023-06-24 Journal: Drug design, development and therapy [Category] 신종인플루엔자, [키워드] binding free energy molecular dynamics Mutation neuraminidase resistance [DOI] 10.2147/DDDT.S81934 PMC 바로가기