A computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
An IROA Workflow for correction and normalization of ion suppression in mass spectrometry-based metabolomic profiling data
LLMs can Design Sustainable Concrete – a Systematic Benchmark
A QSPR analysis and curvilinear regression for various degree-based topological indices of Quinolone antibiotics
Phytochemical Profiling and Molecular Docking Investigation of Avocado (Persea Americana Mill. Cultivar Hass) Leaves and Seeds: Implications for Antioxidant Activity and Health Benefits
Theoretical study on copper adsorption on ZnO surfaces for CO2 hydrogenation to methanol
Spondias mombin flavonoids showed super-binder ability with Downstream Molecular Targets of Parkinson’s Disease: Folkloric-therapy assessment as a Scaffold for Structural Studies in Neurodegenerative disease
AdductHunter: Identifying Protein-Metal Complex Adducts in Mass Spectra
Defining Applicability Domain in Biodegradation Pathway Prediction
Computational Discovery of Potent Imidazole Derivatives as Inhibitors of SARS-CoV-2 Main Protease: An Integrated Approach Combining Molecular Dynamics and Binding Affinity Analysis