SCI Abstract

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Designing of new functionalized imidazolium based ionic liquids attached to the antracene derivatives and investigation on the influence of intramolecular hydrogen bondings in anions on their intermolecular hydrogen bondings and some of the other properties: A DFT M06-2X-GD3 study
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QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithm
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Molecular dynamics simulations, essential dynamics and MMPBSA to evaluate natural compounds as potential inhibitors for AccD6, a key drug target in the fatty acid biosynthesis pathway in Mycobacterium tuberculosis
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Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis
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Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulations
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Effect of channel roughness on the particle diffusion and permeability of carbon nanotubes in reverse electrodialysis process applying molecular dynamics simulation
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Comparative study of various molecular feature representations for solvation free energy predictions of neutral species
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Shape-dependent CO chemisorption on Pt13 nanocluster deposited on reduced TiO2(110)
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Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study
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In silico drug encapsulation using 2-hydroxypropyl-β-CD, tyrosine kinase and tyrosinase inhibition of dinuclear Cu(II) carboxylate complexes
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Dynamics of AKAP/Calmodulin complex is largely driven by ionic occupancy state
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Exploring the interaction between Fe3+ and REGLE motif of the high-affinity iron permease (Ftr1): An in silico approach
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Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations
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Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study
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Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD
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Keto-enol Tautomerism of hydroxy-substituted arenes: Theoretical study and experimental consequences
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Pathogenic variants in the fibronectin type III domain of leptin receptor: Molecular dynamics simulation and structural analysis
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A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents
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Investigation on the effect of Co doping on structure, electronic, and hydrogen storage properties of Mg2FeH6
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Recent advancements in mechanical properties of graphene-enhanced polymer nanocomposites: Progress, challenges, and pathways forward
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Investigating the multifaceted characteristics of Ba2FeWO6 double perovskite: Insights from density functional theory
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Structure based computational RNA design towards MafA transcriptional repressor implicated in multiple myeloma
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Computational discovery of tripeptide inhibitors targeting monkeypox virus A42R profilin-like protein
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Investigation of mechanical behavior of porous carbon-based matrix by molecular dynamics simulation: Effects of Si doping
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The effect of constant electric field on the crack growth process of aluminum nanosheet using molecular dynamics simulation
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Revealing miRNAs patterns by employing matrix representations and energy analysis
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Impact of surface-active ionic solutions on the structure and function of laccase from trametes versicolor: Insights from molecular dynamics simulations
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In vitro and in silico studies of the inclusion complexation of 8-bromobaicalein with β-cyclodextrins
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Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands – A first-principles investigation
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The potential of Chlorella spp. as antiviral source against African swine fever virus through a virtual screening pipeline
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