Force fields are a key component of physics-based molecular modeling, describing the
energies and forces in a molecular system as a function of the positions of the atoms and …

A force field is a critical component in molecular dynamics simulations for computational
drug discovery. It must achieve high accuracy within the constraints of molecular …

Each cell in the human body is continually exposed to harmful external and internal factors.
During evolution, cells have developed various defence systems, divided into enzymatic and …

In recent years," composite" density-functional-theory-based methods comprising specially
optimized combinations of functionals, basis sets, and empirical corrections have become …

Accurate benchmarks are key to assessing the accuracy and robustness of computational
methods, yet most available benchmark sets focus on equilibrium geometries, limiting their …

Peneliti menggunakan parameter dari Lennard Jones dan sistem mekanika statistik yang
digunakan adalah sistem assembli mikrokanonik. Sistem dari penelitian dengan topik …