Molecular models can be constructed in two main ways. Either researchers use an existing commercial force-field-based software package, or they build the molecule by assembling structural fragments stored in the molecular modeling program’s database.
Quantum mechanics is the branch of chemistry and physics that describes the behavior of matter and energy at the atomic and molecular scale.
Molecular Mechanics (MM) is a computational
method used to study molecules by applying classical physics laws instead of quantum mechanics.
OR
Molecular mechanics is a computational method that calculates molecular structure and energy using classical mechanics and force field equations without explicitly considering electrons.
Classical physics explains the motion and energy of large objects such as cars, balls, and planets.
Quantum mechanics explains the behavior of tiny particles like electrons and atoms where classical laws fail.
Why we use computational chemistry over experimental work?
We use computational chemistry to understand, predict, and design chemical systems using computers, often reducing the need for expensive and time-consuming laboratory experiments.
Computational Chemistry (Introduction)
Computational chemistry is a branch of chemistry that uses computer simulations, mathematical
models and theoretical chemistry methods to study the
structure, properties, and reactions of molecules. Instead of doing experiments
only in laboratories, scientists use computers to predict molecular behavior,
energies, and reaction mechanisms.
Or
Computational chemistry applies quantum mechanics, molecular mechanics, and statistical methods using computers to understand the chemical environment.
Molecular Modeling Using Molecular Mechanics Molecular models can be constructed in two main ways. Either researchers use an existing co...
