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
70+ peer-reviewed papers · cited 1,390+ times · across 38 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.
Frontiers in Chemistry · 2017
Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions.
Read summary →Cited 67×
Nucleic Acids Research · 2017
Occurrence and stability of lone pair-π stacking interactions between ribose and nucleobases in functional RNAs.
Read summary →Cited 62×
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 51×
Nucleic Acids Research · 2012
Crenarchaeal chromatin proteins Cren7 and Sul7 compact DNA by inducing rigid bends
Read summary →Cited 49×
ACS Pharmacology & Translational Science · 2022
Immunoinformatics-Aided Design and In Vivo Validation of a Peptide-Based Multiepitope Vaccine Targeting Canine Circovirus
Read summary →Cited 48×
Nucleic Acids Research · 2014
Higher order structural effects stabilizing the reverse Watson-Crick Guanine-Cytosine base pair in functional RNAs.
Read summary →Cited 48×
The Journal of Physical Chemistry B · 2011
Protonation of base pairs in RNA: context analysis and quantum chemical investigations of their geometries and stabilities.
Read summary →Cited 44×
RNA · 2010
On the role of Hoogsteen:Hoogsteen interactions in RNA: ab initio investigations of structures and energies.
Read summary →Cited 42×
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×
The Journal of Physical Chemistry B · 2015
Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers: A Comparison with PAMAM Dendrimers
Read summary →Cited 37×
Nucleic Acids Research · 2020
Occurrence and stability of lone pair-π and OH–π interactions between water and nucleobases in functional RNAs
Read summary →Cited 36×
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 the American Chemical Society · 2015
Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site.
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×
The Journal of Physical Chemistry B · 2013
Structures, Dynamics, and Stabilities of Fully Modified Locked Nucleic Acid (β-d-LNA and α-l-LNA) Duplexes in Comparison to Pure DNA and RNA Duplexes
Read summary →Cited 28×
Physical Chemistry Chemical Physics · 2016
Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle core.
Read summary →Cited 28×
Journal of Molecular Modeling · 2009
Modeling the noncovalent interactions at the metabolite binding site in purine riboswitches.
Read summary →Cited 28×
Frontiers in Veterinary Science · 2023
Immunoinformatics-aided rational design of a multi-epitope vaccine targeting feline infectious peritonitis virus
Read summary →Cited 28×
Physical Chemistry Chemical Physics · 2018
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties.
Read summary →Cited 26×
The Journal of Physical Chemistry B · 2016
Theoretical Characterization of the H-Bonding and Stacking Potential of Two Nonstandard Nucleobases Expanding the Genetic Alphabet.
Read summary →Cited 26×
ACS Chemical Biology · 2020
Enzymatic Formation of an Artificial Base Pair Using a Modified Purine Nucleoside Triphosphate
Read summary →Cited 25×
Phys. Chem. Chem. Phys. · 2014
DNA–RNA hybrid duplexes with decreasing pyrimidine content in the DNA strand provide structural snapshots for the A- to B-form conformational transition of nucleic acids
Read summary →Cited 24×
ACS Central Science · 2017
Computational Model and Dynamics of Monomeric Full-Length APOBEC3G
Read summary →Cited 24×
Journal of Molecular Liquids · 2025
Choline-based amino acid ionic liquids for CO2 capture
Read summary →Cited 20×
Nucleic Acids Research · 2015
An atlas of RNA base pairs involving modified nucleobases with optimal geometries and accurate energies.
Read summary →Cited 20×
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×
Inorganica Chimica Acta · 2017
Complexation of trichlorosalicylic acids by alkaline and first row transition metals as a switch for their antibacterial activity
Read summary →Cited 19×