DFT calculations of reaction mechanisms in solution have always been a hot topic,
especially for transition-metal-catalyzed reactions. The calculation of solvation energy is …

Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …

Viroporins are oligomeric, pore forming, viral proteins that play critical roles in the life cycle
of pathogenic viruses. Viroporins like HIV-1 Vpu, Alphavirus 6 K, Influenza M2, HCV p7, and …

Simulation of reasonable timescales for any long physical process using molecular
dynamics (MD) is a major challenge in computational physics. In this study, we have …

This study investigates the utilization of mechanical vibration to enhance the hydrogen
evolution reaction (HER) in electrolysis processes. By varying the force magnitude and …

Epidermal growth factor receptor (EGFR) is a prominent target for anticancer therapy due to
its role in activating several cell signaling cascades. Clinically approved EGFR inhibitors are …

Abstract The MolSSI Driver Interface (MDI) Project provides a standardized API for fast, on-
the-fly communication between computational molecular sciences codes. This greatly …

This work is devoted to the investigation of dielectric permittivity which is influenced by
electronic, ionic, and dipolar polarization mechanisms, contributing to the material's capacity …

The emergence of zoonotic monkeypox (MPX) disease, caused by the double-stranded
DNA monkeypox virus (MPXV), has become a global threat. Due to unavailability of a …

We present our blind prediction of the toluene–water partition coefficients in the context of
the SAMPL9 challenge. For the calculation of the solvation free energies in water, toluene …