Revealing the Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra.

The structure and dynamics of water at charged graphene interfaces fundamentally influence molecular responses to electric fields with implications for applications in energy storage, catalysis, and surface chemistry. Leveraging the realism of the MB-pol data-driven many-body potential and advanced path-integral quantum dynamics, we analyze the vibrational sum frequency generation (vSFG) spectrum of graphene/water interfaces under varying surface charges. Our quantum simulations reveal a distinctive dangling OH peak in the vSFG spectrum at neutral graphene, consistent with recent experimental findings yet markedly different from those of earlier studies.

In-silico-based lead optimization of hit compounds targeting mitotic kinesin Eg5 for cancer management.

Unlabelled: Lead optimization is vital for turning hit compounds into therapeutic drugs. This study builds upon a prior in silico research, where the hit compounds had better binding affinity and stability compared to a reference drug. Using a genetic algorithm, 12,500 analogs of the top compounds from the prior study were generated.

In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin.

Introduction: Oritavancin is a semi-synthetic lipoglycopeptide antibiotic primarily used to treat serious infections caused by Gram-positive bacteria. The aim of this study was to elucidate possible molecular targets of oritavancin in human and microbes in relevance to its mechanism of action and model its pharmacokinetics for optimal dose selection in clinical practice.

Methods: Computational methods were used in this study which include target prediction, molecular docking, molecular dynamics simulation, pharmacokinetics prediction, and physiological-based pharmacokinetics (PBPK) modeling.

Biodiesel production from agricultural biomass wastes: Duroc breed fat oil, rind, and Sorghum Bagasse.

This research study synthesized a base catalyst from the waste rind (WCLR) for the synthesis of biodiesel from the waste pig fat oil. The high-acid-value oil (high free fatty acid: FFA) was converted to low-acid-value oil through adsorption in sorghum bagasse ash with high particle sizes. The developed base catalyst was obtained from the WCLR and was characterized via thermogravimetric analysis (TGA), Scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDX), Fourier Transform Infrared Spectroscopy (FTIR), X-ray diffraction (XRD-FT), and Brunauer-Emmett-Teller (BET) adsorption analysis.