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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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Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations
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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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Dynamics of AKAP/Calmodulin complex is largely driven by ionic occupancy state
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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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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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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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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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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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Unraveling the adsorption dynamics of asphaltene molecules on silica surfaces
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Evaluating interaction energy versus electron density relationships to estimate inter and intramolecular H-bonding
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Molecular dynamics simulations of hydrogen-bonded network structures of polybenzoxazines in the gas phase and aqueous solution
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How a mixture of microRNA-29a (miR-29a) and microRNA-144 (miR-144) cancer biomarkers interacts with a graphene quantum dot
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Local potential energy density – A DFT analysis and the local binding energy in complexes with multiple interactions
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Adsorption dynamics of heavy oil droplets on silica: Effect of asphaltene anionic carboxylic
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Unwinding DNA strands by single-walled carbon nanotubes: Molecular docking and MD simulation approach
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Insights into the binding recognition and computational design of IL-2 muteins with enhanced predicted binding affinity to the IL-2 receptor α
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Engineering affinity of humanized ScFv targeting CD147 antibody: A combined approach of mCSM-AB2 and molecular dynamics simulations
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Dy-SheHeRASADe: A representation of the β sheet dynamics through surface descriptors
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Bjerrum defects in s-II gas hydrate
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Exploring the optical properties of naphdiyne sheet: First-principles study
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Evaluation of AlphaFold3 for the fatty acids docking to human fatty acid-binding proteins
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Modification of MM force fields around heme-Fe in the CYP–ligand complex and ab initio FMO calculations for the complex
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Clusters of solvated ferrous ion in water–ammonia mixture: Structures and noncovalent interactions
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