Dominant solvation effects from the primary shell of hydration: Approximation for molecular dynamics simulations

Refinement of the primary hydration shel

Refinement of the primary hydration shell model for molecular dynamics simulations of large proteins

✍ Mehdi Bagheri Hamaneh; Matthias Buck 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 720 KB

## Abstract A realistic representation of water molecules is important in molecular dynamics simulation of proteins. However, the standard method of solvating biomolecules, that is, immersing them in a box of water with periodic boundary conditions, is computationally expensive. The primary hydrati