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Discovery of potential TMPRSS2 inhibitors using integrated computational and experimental screening
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Understanding the interaction and binding affinity of IL-2 with the receptors IL-2Rα, IL-2Rβ and IL-2Rγc controls the signal transduction
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In silico investigations of inhibition capabilities of selective estrogen receptor modulators against estrogen receptor - α (ER-α) in breast cancer
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Thermal titration molecular dynamics (TTMD) reveals the temperature-dependent structural stability of major royal jelly protein 1
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Insights into hemihydrate nanostructure as a carrier for cisplatin chemotherapy agent: A DFT and AIMD investigation
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Machine learning and docking-based insights into descriptor, activity, and chirality cliffs of SYK inhibitors
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MTK_MCPA: A novel magnesium-competitive inhibitor of Mycobacterium tuberculosis thymidylate kinase
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Monte Carlo optimization-based QSPR modeling of molar refractivity: Descriptor stability and applicability domain analysis
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Computer simulation: probing the dynamic binding mechanism of the azo pigment allure red to meat-derived proteins
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Computational evaluation of Dieticyclidine adsorption and detection using aluminum and zinc functionalized C60 fullerene for drug detection
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Net force analysis of the B3LYP-D3BJ/DZVP subset of the SPICE dataset: A diagnostic tool for machine learning force fields
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Benzothiadiazole as a strategic central core or a better terminal acceptor for enhanced nonlinear optical and photovoltaic properties
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Structural and functional effects of carbonylation and phosphorylation on the Zu5-ANK domain: A molecular dynamics and docking study
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Molecular modeling study on the binding mechanisms of third-generation EGFR inhibitor Lazertinib
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Cooperative roles of W882 and W996 in state-dependent dantrolene stabilization within the RyR1 P1 domain
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AI-driven structure- and ligand-based discovery of novel Ferrochelatase inhibitors from heterocyclic libraries
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Calcium dependent conformational changes in human transglutaminase 2 and its implications in celiac disease
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Beyond the catalytic site: Structural characterization of MERS-CoV nsp5 and its druggable binding pockets
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Integrated virtual screening and molecular dynamics reveal novel Maraviroc analogues as optimized CCR5 entry inhibitors for HIV-1
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Experimental and theoretical simulations investigations of La3+/Ce3+ extraction and separation with D2EHPA
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Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonics
The relentless demand for advanced optical technologies, from high-speed data transmission to sophisticated laser systems,...
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
The perovskite materials characterized by the formula ABX3, here A represents monovalent cations (e.g., Cs+, Rb+, Li+, Na+...
Machine Learning–Driven discovery of mushroom-derived inhibitors targeting InhA of Mycobacterium tuberculosis: An integrated QSAR, molecular docking and molecular dynamic simulation approach
Mycobacterium tuberculosis is the causative agent of tuberculosis (TB), which remains a major global health issue, leading...
Atomic density distributions in proteins: structural and functional implications
Atomic packing has been an important metric for characterizing protein structures since 1974, when it was observed that th...
Molecular dynamics insights into dimerization-dependent catalysis and thermal adaptation of mesophilic ketosteroid isomerase from Pseudomonas putida
Temperature is a critical environmental factor that profoundly influences the survival and functionality of organisms. Ove...
First-principles design of a Mg-porphyrin nanoring sensor via dipole moment and dispersion energy engineering for high-sensitivity detection of hazardous industrial gases
Hazardous industrial gases (HIGas), including cyanogen chloride (CNCl), formaldehyde (CH2O), cyanogen (C2N2), hydrogen cya...
Comparison of electronic and magnetic properties of armchair and zigzag Ψ-graphene nanoribbons
Researchers have long studied the carbon atom's exceptional ability to form diverse compounds, particularly since the disc...
Theoretical calculations of monolayer PtS2 as a drug delivery carrier for ursolic acid
Inflammatory bowel disease (IBD) is intricately associated with cancer development and poses significant challenges in ter...
Exploring the stability and pH-responsive behavior of the diphenylporphyrin@ExBOX4+ complex for controlled drug release: A theoretical study
Host-guest chemistry describes supramolecular systems composed of two or more molecules that act as molecular building blo...
CG-COA: a coarse-grained cubic orientation approach for systematic protein-protein docking validation
Protein-protein interactions govern virtually all biological processes, making accurate prediction of binding modes a fund...
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