Conformational Sampling

Conformational sampling is a method used in chemistry and molecular biology to explore the different shapes a molecule can adopt due to rotations around its bonds. Since molecules are flexible, they can twist and bend into various forms, each with different energies. Conformational sampling systematically examines these possible shapes to understand which are most stable or relevant in a biological context. This process helps scientists predict how molecules behave, interact, and function, ultimately providing insights into drug design, protein function, and other molecular processes.