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In silico investigation of molecular mechanisms underlying the function of NLuc and its variants
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Theoretical study on the formation of Criegee intermediates from ozonolysis of acrylic acid
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Structural preferences and multiple bonding interactions in hetero-closo-dodecaborates of group-14 elements – A theoretical study
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Photophysical and photochemical reactivity of 1,4-dihydropyrazine derivatives: A theoretical investigation using DFT and TDDFT
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Enhancing predictive modeling with XGBoost-engineered probabilities and deep neural networks: A hybrid approach for building reliable kinase inhibition QSAR models
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The first study of the organic solvents influence on the organo-halides compounds using a new theoretical approach of solvation properties
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In-silico identification of a Doxorubicin alternative with reduced cardiotoxicity informed by LLM-assisted modeling
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In silico investigation of the efficacy of benzopyrazine derivatives on breast cancer by VEGFR2 inhibition using ML/DL based CADD software
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Mechanistic exploration of IGF2BP3-mediated m6A dynamics in diabetic retinopathy for therapeutic interventions through in silico approaches
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Oxo-triaryl methyl (oxTAM) as targeted drug delivery vehicle for fludarabine and cytarabine anticancer drugs: A first-principles insight
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CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico study
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Tunable field-dependent electronic and thermal conductivity of tetragonal germanene nanoribbons under temperature, chemical potential and external fields
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Tailoring adsorption properties of Kekulene nanoring via functionalization for pharmaceutical pollutant removal
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Vanalyzer: an open-source tool for automated statistical analysis and continuous updating of vanadate-binding sites in the Protein Data Bank
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Quantum chemical investigation of Z-shaped Diradicaloid heptazethrene derivatives towards linear and nonlinear optical polarizability
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Targeting HDAC3 dynamics: Allosteric role of Phe200 in inhibitor binding and breast cancer therapy
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Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonics
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Density functional modelling of lead-free Sn-based AmSnX3 (Am=Rb, Cs; X=Cl, Br, I) perovskites as sustainable materials for optoelectronics and solar cell applications
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Machine Learning–Driven discovery of mushroom-derived inhibitors targeting InhA of Mycobacterium tuberculosis: An integrated QSAR, molecular docking and molecular dynamic simulation approach
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Atomic density distributions in proteins: structural and functional implications
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Identification of small covalent inhibitors targeting DsbA using virtual screening, covalent docking, and molecular dynamics simulations
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Efficient TF-IDF method for alignment-free DNA sequence similarity analysis
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Novel flucytosine salt: Structure, Hirshfild surface analysis, morphology, FIMs, and computational studies
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Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies
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DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi2O3 oxide materials for photocatalytic applications
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Mangiferin as a potential inhibitor of transthyretin fibrillogenesis
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Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation
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Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery
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Molecular property prediction based on graph contrastive learning with partial feature masking
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Noncovalent guest-host interactions unlock the potential of MOFs for anesthetic xenon recovery: GCMC and DFT insights into real anesthetic conditions
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