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, newest first

• Advances in Green Synthesis of Iron Nanoparticles and Theranostic Potentials in Healthcare: A ReviewCurrent Bioactive Compounds · 2026
• Blue-light emitting cadmium-based 2D metal–organic frameworks derived from cis-5-norbornene-endo-2,3-dicarboxylic acidJournal of Molecular Structure · 20262citations
• Sensing the Artificially Expanded Genetic Information System DNA Using Janus MoSSe Monolayers: A Density Functional Theory InvestigationACS Applied Nano Materials · 20261citations
• Phytochemical evaluation and biosynthesis of Ocimum tenuiflorum based iron nanoclusters: An integrated experimental and DFT approachResults in Surfaces and Interfaces · 20251citations
• Investigating Water Sensing Capabilities of Ca‐ and Sr‐Containing (BaTiO3)3 Clusters: A Computational Study of Electronic Properties and Chemical Effects in Surface‐Enhanced Raman SpectroscopyJournal of Raman Spectroscopy · 2025
• Unveiling the Genomic Landscape of Escherichia coli O1:K1:H7 ST59 in Non-complicated Urinary Infections from Colombia Through Whole-Genome Sequencing.Current Microbiology · 2025
• Feline immunodeficiency virus: current insights into pathogenesis, clinical impact, and advances in treatment and vaccine development.Frontiers in Veterinary Science · 20255citations
• Choline-based amino acid ionic liquids for CO2 captureJournal of Molecular Liquids · 202524citations
• Development of a vaccine construct against Pneumocystis jirovecii pneumonia using computational toolsNAR Genomics and Bioinformatics · 20252citations
• Enhanced Detection of DNA Nucleobases Using a C2O Monolayer Nanodevice: Insights from First-Principles AnalysisACS Applied Nano Materials · 20252citations
• COCOMAPS 2.0: a web server for identifying, analyzing, and visualizing atomic interactions in protein–protein and protein–nucleic acid complexesBioinformatics · 202521citations
• Aberrant glycosylation of secretory mucin from the oral cavity in tobacco consumers: a pilot studyGlycoconjugate Journal · 20241citations
• Detecting Hachimoji DNA: An Eight-Building-Block Genetic System with MoS2 and Janus MoSSe MonolayersACS Applied Materials & Interfaces · 202413citations
• 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
• Sensing Hachimoji DNA Bases with Janus MoSH Monolayer Nanodevice: Insights from Density Functional Theory (DFT) and Non-Equilibrium Green’s Function AnalysisACS Omega · 202412citations
• Mg-Containing Zn3O3 Structures for Detection of CO2: A DFT Study on CHEM Effects of SERS and Electronic PropertiesThe Journal of Physical Chemistry A · 20232citations
• Biochemical and structural comparisons of non-nucleoside reverse transcriptase inhibitors against feline and human immunodeficiency virusesJournal of Veterinary Science · 20232citations
• Immunoinformatics-aided rational design of a multi-epitope vaccine targeting feline infectious peritonitis virusFrontiers in Veterinary Science · 202330citations
• High potential for biomass-degrading CAZymes revealed by pine forest soil metagenomicsJournal of Biomolecular Structure and Dynamics · 20233citations
• Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approachResults in Surfaces and Interfaces · 202312citations
• Secreted Aspartyl Proteinases Targeted Multi-Epitope Vaccine Design for Candida dubliniensis Using ImmunoinformaticsVaccines · 202342citations
• Toward α‐1,3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6Journal of Cellular Biochemistry · 20235citations
• 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
• 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
• Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulationsChemical Physics Letters · 202213citations
• 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
• 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
• 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
• 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
• Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different SolventsPolycyclic Aromatic Compounds · 20221citations