OPLS (Optimized Potentials for Liquid Simulations)

OPLS (Optimized Potentials for Liquid Simulations) is a computational modeling approach used to predict how molecules interact and behave, particularly in liquids. It uses mathematical functions, called force fields, to represent the forces between atoms and molecules, considering factors like attraction and repulsion. By optimizing these functions based on experimental data, OPLS provides accurate simulations of physical properties such as boiling points, solubility, and how molecules pack together. This helps scientists understand and predict molecular behavior in various chemical and biological systems, facilitating drug development, material design, and understanding complex liquids.