Force Field (FF)

A mathematical model consisting of a set of equations and parameters that describe the potential energy of a molecular system as a function of atomic positions. Force fields include terms for bond stretching, angle bending, torsional rotation, van der Waals interactions, and electrostatics. They are essential for molecular dynamics simulations and energy minimization in computational drug design.

Ví dụ

• AMBER force field — widely used for proteins and nucleic acids
• CHARMM — Chemistry at Harvard Macromolecular Mechanics
• OPLS — Optimized Potentials for Liquid Simulations (Schrodinger)