MOLECULAR MODELLING Meaning and
Definition
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Molecular modelling refers to the computational techniques and simulation methods used to study and predict the structure, behavior, and properties of molecules at the atomic and molecular level. It is a branch of theoretical chemistry and computational chemistry that seeks to understand the relationships between a molecule's structure and its various properties, including reactivity, stability, and biological activity.
The process of molecular modelling involves creating three-dimensional representations of molecules using computer software. These models can be based on experimental data or built from scratch using theoretical calculations. The methods used in molecular modelling include quantum mechanics, molecular mechanics, and molecular dynamics simulations, among others.
Molecular modelling is a versatile tool used in various scientific disciplines like drug design, material science, and biochemistry. In drug design, for example, molecular modelling can be used to predict how a drug molecule will interact with a target protein, aiding in the development of new drug candidates. In material science, it can be used to study the properties of various materials and optimize their performance. In biochemistry, molecular modelling can help understand the structure and function of proteins, DNA, and other biomolecules.
Overall, molecular modelling allows scientists to gain insights into the behavior of molecules that may be difficult or time-consuming to study experimentally. It provides a means to visualize and understand the intricate details of molecular systems, helping researchers make better predictions and design new materials with desired properties.
Etymology of MOLECULAR MODELLING
The etymology of the term "molecular modelling" can be broken down as follows:
1. Molecular: This word originates from the late 18th century, derived from the Latin word "molecula", meaning a diminutive form of "moles" (mass or structure). It refers to the smallest particle of a substance that retains the chemical and physical properties of that substance.
2. Modeling: This term stems from the late 16th century and is derived from the Middle French word "modelle" or the Italian word "modello", meaning a miniature representation of something. It further originates from the Latin word "modulus", meaning measure or standard.
When combined, "molecular modelling" refers to the process of creating three-dimensional representations or models of molecules using a variety of computational methods and software tools.
