Research

Research and publications by the StemSkills Lab team

Peer-reviewed research in computational biology, molecular modeling, molecular docking, drug design, immunoinformatics and bioinformatics, authored by the StemSkills Lab team and their collaborators. Every paper is summarised in plain language for students, with a link to the original journal publication, the same methods we teach in our bootcamp.

• 38peer-reviewed papers
• 510citations
• 26journals

38 papers, most cited first

• Immunoinformatics-Aided Design of a Peptide Based Multiepitope Vaccine Targeting Glycoproteins and Membrane Proteins against Monkeypox VirusViruses · 202254citations
• Immunoinformatics Aided Design and In-Vivo Validation of a Cross-Reactive Peptide Based Multi-Epitope Vaccine Targeting Multiple Serotypes of Dengue VirusFrontiers in Immunology · 202254citations
• Immunoinformatics-Aided Design and In Vivo Validation of a Peptide-Based Multiepitope Vaccine Targeting Canine CircovirusACS Pharmacology & Translational Science · 202250citations
• Secreted Aspartyl Proteinases Targeted Multi-Epitope Vaccine Design for Candida dubliniensis Using ImmunoinformaticsVaccines · 202342citations
• Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics studyJournal of Molecular Liquids · 202241citations
• Structural Insights in Mammalian Sialyltransferases and Fucosyltransferases: We Have Come a Long Way, but It Is Still a Long Way DownMolecules · 202134citations
• Immunoinformatics-aided rational design of a multi-epitope vaccine targeting feline infectious peritonitis virusFrontiers in Veterinary Science · 202330citations
• Choline-based amino acid ionic liquids for CO2 captureJournal of Molecular Liquids · 202524citations
• COCOMAPS 2.0: a web server for identifying, analyzing, and visualizing atomic interactions in protein–protein and protein–nucleic acid complexesBioinformatics · 202521citations
• Occurrence and stability of anion–π interactions between phosphate and nucleobases in functional RNA moleculesNucleic Acids Research · 202217citations
• DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2Journal of Biomolecular Structure and Dynamics · 202215citations
• Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulationsChemical Physics Letters · 202213citations
• DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and RegorafenibVietnam Journal of Chemistry · 202213citations
• Detecting Hachimoji DNA: An Eight-Building-Block Genetic System with MoS2 and Janus MoSSe MonolayersACS Applied Materials & Interfaces · 202413citations
• Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approachResults in Surfaces and Interfaces · 202312citations
• Designing a multi-epitope candidate vaccine by employing immunoinformatics approaches to control African swine fever spreadJournal of Biomolecular Structure and Dynamics · 202212citations
• Sensing Hachimoji DNA Bases with Janus MoSH Monolayer Nanodevice: Insights from Density Functional Theory (DFT) and Non-Equilibrium Green’s Function AnalysisACS Omega · 202412citations
• Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical InvestigationPolycyclic Aromatic Compounds · 20227citations
• Synthesis, characterization, in vitro biological evaluation and molecular docking studies of newly synthesized mononuclear lanthanum(III) complexes of N,N’-bis(2-aminoethyl)oxamide and phenanthroline basesJournal of Molecular Structure · 20225citations
• Toward α‐1,3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6Journal of Cellular Biochemistry · 20235citations
• Feline immunodeficiency virus: current insights into pathogenesis, clinical impact, and advances in treatment and vaccine development.Frontiers in Veterinary Science · 20255citations
• T cell epitope based vaccine design while targeting outer capsid proteins of rotavirus strains infecting neonates: an immunoinformatics approachJournal of Biomolecular Structure and Dynamics · 20245citations
• Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulationsJournal of Molecular Structure · 20224citations
• High potential for biomass-degrading CAZymes revealed by pine forest soil metagenomicsJournal of Biomolecular Structure and Dynamics · 20233citations
• Synthesis, quantum mechanical calculations, molecular docking, Hirshfeld surface analysis and ADMET estimation studies of (E)-3-(anthracene-10-yl)-1-(napthalen-1-yl)prop-2-en-1-oneJournal of Molecular Structure · 20223citations
• Blue-light emitting cadmium-based 2D metal–organic frameworks derived from cis-5-norbornene-endo-2,3-dicarboxylic acidJournal of Molecular Structure · 20262citations
• Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulationsJournal of Molecular Structure · 20222citations
• Enhanced Detection of DNA Nucleobases Using a C2O Monolayer Nanodevice: Insights from First-Principles AnalysisACS Applied Nano Materials · 20252citations
• Biochemical and structural comparisons of non-nucleoside reverse transcriptase inhibitors against feline and human immunodeficiency virusesJournal of Veterinary Science · 20232citations
• Development of a vaccine construct against Pneumocystis jirovecii pneumonia using computational toolsNAR Genomics and Bioinformatics · 20252citations