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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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Brussonol and komaroviquinone as inhibitors of the SARS-CoV-2 Omicron BA.2 variant spike protein: A molecular docking, molecular dynamics, and quantum biochemistry approach
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Unraveling Interleukin-1β inhibition: Computational insights into anti-inflammatory compound selection for inflammatory disorders
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Molecular networks via reduced reverse degree approach
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Adsorption of sulfur mustard on the transition metals (TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight from DFT calculation
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Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models
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Absorption study of fat-soluble vitamins into dipalmitoylphosphatidylcholine (DPPC) bilayer by MD simulations
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MolecularWebXR: Multiuser discussions in chemistry and biology through immersive and inclusive augmented and virtual reality
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Understanding the interaction mechanisms of active compounds extracted from Tabernaemontana penduliflora on the surface of magnetite (111) nanoparticles in aqueous medium by DFT and MD approaches
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Base-catalyzed thiol-epoxy reactions: Energetic and kinetic evaluations
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Synergizing GA-XGBoost and QSAR modeling: Breaking down activity aliffs in HDAC1 inhibitors
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Designing of new trans-stilbene derivative: An entry barrier of Zika virus in host cell
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Unraveling the molecular mechanism of temperature-induced destabilization in the PqsE-RhlR complex of Pseudomonas aeruginosa at mammalian body temperature through classical molecular dynamics and metadynamics
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A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries
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Structural characterization of codon 129 polymorphism in prion peptide segments (PrP127-132) using the Markov State Models
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Recent advancements in mechanical properties of graphene-enhanced polymer nanocomposites: Progress, challenges, and pathways forward
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In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics
In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics
An obligatory intracellular protozoan parasite called Leishmania causes cutaneous, mucocutaneous, and visceral illnesses. ...
QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms
QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms
Surface active agents, also known as surfactants, are vital chemicals that play a crucial role in many aspects of our dail...
Discovering potential WRN inhibitors from natural product database through computational methods
Discovering potential WRN inhibitors from natural product database through computational methods
Microsatellite instability (MSI) is a relatively common feature associated with multiple types of cancer, most frequently ...
Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction
Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction
Obtaining enantiomerically pure organic molecules is currently one of the main objectives of organic synthesis. One of the...
Exploring the structural assembly of rice ADP-glucose pyrophosphorylase subunits using MD simulation
Exploring the structural assembly of rice ADP-glucose pyrophosphorylase subunits using MD simulation
Plants rely on starch as their main source of energy and primary component. In photosynthetic tissues like leaves and stem...
Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation
Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation
Thermal rectification (TR) has garnered significant attention in the field of thermal management and thermal circuits, sim...
Computational insights into the conformational transition of STING: Mechanistic, energetic considerations, and the influence of crucial mutations
Computational insights into the conformational transition of STING: Mechanistic, energetic considerations, and the influence of crucial mutations
The cGAS-STING signaling pathway is an essential component of the innate immune system that plays a critical role in detec...
Covalent docking-driven virtual screening of extensive small-molecule libraries against Bruton tyrosine kinase for the identification of highly selective and potent novel therapeutic candidates
Covalent docking-driven virtual screening of extensive small-molecule libraries against Bruton tyrosine kinase for the identification of highly selective and potent novel therapeutic candidates
With millions of new deaths every year, cancer is one of the leading causes of mortality worldwide, with over 19.9 million...
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory
Hydrogen sulfide (H2S) is a hazardous gas known for its toxicity, unpleasant odor, lack of color, flammability, and acidic...
Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and 1-butyl-3-methyl imidazolium hexafluorophosphate
Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and 1-butyl-3-methyl imidazolium hexafluorophosphate
The energy storage devices show a rapid rise due to global technological development and increased demand for energy stora...
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