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Computational insights into substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathways
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Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices
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Unveiling the therapeutic potential of artopetelin flavonoids through computational approaches as peroxisome proliferator-activated receptor-delta (PPARδ) agonists
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A comprehensive investigation of structural, mechanical and optoelectronics attributes of M2AsC (M = Zr, Hf, Ta, W) MAX phase carbides: A DFT investigation
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Predicting binding strength and dissociation kinetics of HIV-1 protease inhibitors Ritonavir, XK-263, and AHA-001 by molecular simulations
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An effective statistical moment-based feature extraction technique to identify the phosphoglycerylation sites from protein sequences
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Exploring novel insecticide candidates: Targeting Na+,K+ -ATPase in Drosophila melanogaster through computational and experimental approaches
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Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations
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Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine
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Identification of 1-O-Galloyl -β-D-glucose as a potent activator of Sirtuin-1: an in-silico study
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Electronic and optical properties of zigzag and armchair BeO nanotubes exploiting DFT
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Multilinear regression analysis of antiviral medications with topological indices
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A DFT study on degradation of aflatoxin B1 using some reactive oxygen and nitrogen species of plasma-activated water
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Computational study of toluene capture by imidazolium-based ionic liquids paired with acetate, tetrafluoroborate and hexafluorophosphate anions
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In silico development of a broad-spectrum vaccine against ESKAPE pathogens
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Screening of Propolis compounds reveals potential inhibitors of rhinovirus 3C protease: A computational study
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Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureus
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Tailoring the properties of Ti3C2 MXenes via transition metal doping for RRAM applications: Using ab-initio calculation
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In silico-guided exploration of SIRT6 modulation: Discovery of new fragments hits inhibitors
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Protein-based QM-CGMM
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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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