Accurately predicting gas adsorption in shale gas is essential for estimating production
capacity and optimizing extraction processes. However, the complex nature of shale …

Computer simulation techniques form a versatile tool, a computational microscope, for
exploring biological processes. This tool has been particularly effective in exploring different …

Computer simulation is an important tool for scientific progress, especially when lab
experiments are either extremely costly and difficult or lack the required resolution. However …

Proteins are dynamic macromolecules that perform vital functions in cells. A protein structure
determines its function, but this structure is not static, as proteins change their conformation …

The vast majority of molecular simulations of adsorption in porous materials make use of the
assumption that the framework of the porous material may be held rigid without significantly …

Microcephaly, Guillain-Barré syndrome, and potential sexual transmission stand as
prominent complications associated with Zika virus (ZIKV) infection. The absence of FDA …

Predicting the phase diagram of solid solutions is crucial for understanding their physical
behavior under various conditions and at different compositions. However, conventional …

Enhancing our understanding of the excess adsorption capacity in shale gas reservoirs is
paramount for accurately predicting production capabilities and refining extraction …

MoSDeF-GOMC is a python interface for the Monte Carlo software GOMC to the Molecular
Simulation Design Framework (MoSDeF) ecosystem. MoSDeF-GOMC automates the …

Designing de novo enzymes is complex and challenging, especially to maintain the activity.
This research focused on motif design to identify the crucial domain in the enzyme and …