Chemical Physics Letters · 2020
Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations
Read summary →Cited 113×
Research & Publications by the StemSkills Lab Team
40+ peer-reviewed papers · cited 710+ times · across 33 journals
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.
Viruses · 2022
Immunoinformatics-Aided Design of a Peptide Based Multiepitope Vaccine Targeting Glycoproteins and Membrane Proteins against Monkeypox Virus
Read summary →Cited 53×
Frontiers in Immunology · 2022
Immunoinformatics Aided Design and In-Vivo Validation of a Cross-Reactive Peptide Based Multi-Epitope Vaccine Targeting Multiple Serotypes of Dengue Virus
Read summary →Cited 53×
ACS Pharmacology & Translational Science · 2022
Immunoinformatics-Aided Design and In Vivo Validation of a Peptide-Based Multiepitope Vaccine Targeting Canine Circovirus
Read summary →Cited 49×
Vaccines · 2023
Secreted Aspartyl Proteinases Targeted Multi-Epitope Vaccine Design for Candida dubliniensis Using Immunoinformatics
Read summary →Cited 42×
Journal of Molecular Liquids · 2022
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
Read summary →Cited 40×
Molecules · 2021
Structural Insights in Mammalian Sialyltransferases and Fucosyltransferases: We Have Come a Long Way, but It Is Still a Long Way Down
Read summary →Cited 33×
Journal of Molecular Liquids · 2021
Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study
Read summary →Cited 29×
Frontiers in Veterinary Science · 2023
Immunoinformatics-aided rational design of a multi-epitope vaccine targeting feline infectious peritonitis virus
Read summary →Cited 28×
ACS Chemical Biology · 2020
Enzymatic Formation of an Artificial Base Pair Using a Modified Purine Nucleoside Triphosphate
Read summary →Cited 25×
Journal of Molecular Liquids · 2025
Choline-based amino acid ionic liquids for CO2 capture
Read summary →Cited 21×
Scientific Reports · 2025
Immunoinformatics-driven design of a multi-epitope vaccine targeting neonatal rotavirus with focus on outer capsid proteins VP4 and VP7 and non structural proteins NSP2 and NSP5
Read summary →Cited 19×
Computational and Structural Biotechnology Journal · 2021
Replacing Thymine with a Strongly Pairing Fifth Base: a Combined Quantum Mechanics and Molecular Dynamics Study
Read summary →Cited 18×
Nucleic Acids Research · 2022
Occurrence and stability of anion–π interactions between phosphate and nucleobases in functional RNA molecules
Read summary →Cited 17×
Bioinformatics · 2025
COCOMAPS 2.0: a web server for identifying, analyzing, and visualizing atomic interactions in protein–protein and protein–nucleic acid complexes
Read summary →Cited 16×
Journal of Biomolecular Structure and Dynamics · 2022
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-2
Read summary →Cited 15×
Chemical Physics Letters · 2022
Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
Read summary →Cited 13×
Vietnam Journal of Chemistry · 2022
DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib
Read summary →Cited 13×
ACS Applied Materials & Interfaces · 2024
Detecting Hachimoji DNA: An Eight-Building-Block Genetic System with MoS2 and Janus MoSSe Monolayers
Read summary →Cited 13×
Journal of Biomolecular Structure and Dynamics · 2022
Designing a multi-epitope candidate vaccine by employing immunoinformatics approaches to control African swine fever spread
Read summary →Cited 12×
ACS Omega · 2024
Sensing Hachimoji DNA Bases with Janus MoSH Monolayer Nanodevice: Insights from Density Functional Theory (DFT) and Non-Equilibrium Green’s Function Analysis
Read summary →Cited 12×
Results in Surfaces and Interfaces · 2023
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Read summary →Cited 11×
Journal of Chemical Information and Modeling · 2021
Mechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals Hotspot Residues
Read summary →Cited 10×
Polycyclic Aromatic Compounds · 2022
Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation
Read summary →Cited 7×
Physical Chemistry Chemical Physics · 2024
Unveiling structural and energetic characterization of the emissive RNA alphabet anchored in the methylthieno[3,4-d]pyrimidine heterocycle core
Read summary →Cited 7×
The Journal of Physical Chemistry B · 2022
Effects of Conformational Constraint on Peptide Solubility Limits
Read summary →Cited 7×
Journal of Molecular Structure · 2022
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 bases
Read summary →Cited 5×
Journal of Cellular Biochemistry · 2023
Toward α‐1,3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6
Read summary →Cited 5×
Frontiers in Veterinary Science · 2025
Feline immunodeficiency virus: current insights into pathogenesis, clinical impact, and advances in treatment and vaccine development.
Read summary →Cited 5×
Journal of Biomolecular Structure and Dynamics · 2024
T cell epitope based vaccine design while targeting outer capsid proteins of rotavirus strains infecting neonates: an immunoinformatics approach
Read summary →Cited 5×