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3 articles for “Binding energies”
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Research ArticleOpen accessIn the keywordsAnalysis of Resistance to Human Immunodeficiency Virus Protease Inhibitors Using Molecular Mechanics and Machine Learning StrategiesA. Harishchander, D. Alex Anand, Sanjib SenapatiProblem statement: Drug resistance is the most important factor, which influences the failure of current HIV therapies. So, the ability to predict the drug resistance of HIV-1 protease mutants will be useful in developing more effective and longer lasting treatment regimens. Approach: Drug resistance of HIV-1 protease is predicted with two current protease inhibitors (Indinavir and Saquinavir). The problem was … …Current Research in Medicine, Vol. 1, Issue 2 · 31 Oct 2010 · 7,204 accessesView PDFCite
Research ArticleOpen accessIn the abstractComputational Validation of Selected Compounds from the GC-MS Profile of Abies numidica Essential Oil and their Antibacterial EffectsAbdelouahab Dehimat, Boudjellal Fayssal, Salem Dounya et al.This work examined the chemical composition of the Algerian endemic tree Abies numidica (Pinaceae) and investigated the antibacterial potential of three major constituents of its essential oil-Santene, Linalyl acetate, and 2,6-Octadiene-2,6-dimethyl-as reported in previously published GC-MS data. Computational antibacterial screening was carried out by docking the selected compounds onto the bacterial proteins 5Z9N (Staphylococcus aureus) and 3AQC (Micrococcus luteus). Molecular … …Current Research in Bioinformatics, Vol. 10, Issue 1 · 24 Jan 2026 · 2,939 accessesView PDFCite
Research ArticleOpen accessIn the abstractDocking and Molecular Dynamics Simulations in Potential Drugs Discovery: An Application to Influenza Virus M2 ProteinMarine E. Bozdaganyan, Philipp S. Orekhov, Nicola L. Bragazzi et al.Molecular docking is a common method for searching new potential drugs. Improvement of the results of docking can be achieved by different ways-one of them is molecular dynamics simulations of protein-ligand complexes. As a model for our research we chose M2 membrane protein from influenza virus. M2 protein is a high selective tetrameric pH-gated proton channel. It was previously shown … …American Journal of Biochemistry and Biotechnology, Vol. 10, Issue 3 · 11 Nov 2014 · 8,669 accessesView PDFCite