molekyylimekaanisella

Molekyylimekaanisella is a Finnish term that translates to "molecular mechanical" in English. It refers to a computational method used in chemistry and physics to model the behavior of molecules. This approach treats atoms as spheres and the bonds between them as springs. The energy of the molecular system is calculated based on the positions of these atoms, considering various forces such as stretching of bonds, bending of bond angles, twisting of dihedral angles, and non-bonded interactions like van der Waals forces and electrostatic interactions.

The core principle of molecular mechanics is to approximate the potential energy surface of a molecule using a relatively simple mathematical function, often referred to as a force field. These force fields are parameterized by fitting them to experimental data or results from more rigorous quantum mechanical calculations. By minimizing the calculated energy, molecular mechanics can predict the most stable conformation of a molecule, as well as study molecular vibrations, rotations, and interactions with other molecules.

This method is computationally much less demanding than quantum mechanical methods, making it suitable for studying large molecules like proteins, DNA, and polymers, or for performing simulations over longer timescales, such as molecular dynamics. Molecular mechanics is widely used in drug discovery, materials science, and biochemistry to understand molecular structure, function, and interactions. However, it is important to note that molecular mechanics cannot accurately describe phenomena involving electronic rearrangements, such as chemical reactions, which require quantum mechanical treatment.