Molecular Modeling

Abstract

In this paper, the modelling of molecule is presented. Chemistry, as the central science, utilizes models in virtually every aspect of the discipline. Integral to the progress of chemistry has been its ability to draw from physics, mathematics, statistics, and computer science to develop new sub disciplines, such as computational chemistry. As computing hardware has become faster and more accessible, so to have techniques to perform modelling and simulations of molecular systems. Software systems today assist researchers in the study of molecular systems and provide mechanisms for deriving a rigorous and consistent explanation for the chemical or biological behaviour observed or help the researcher to develop a model for predictions. Molecular modelling is a field that encompasses a wide range of theoretical and computational methods used to represent the structure and behavior of molecules, ions, and particles. These models can be classified based on their length and time scales, ranging from electronic-level models to continuous-level models. One of the main applications of molecular modelling is in drug discovery, where it can be used to predict the activity and behavior of molecules in the body, aiding in the design of new drugs. Additionally, molecular modelling plays a crucial role in materials science, where it can be used to design new materials with specific properties, such as strength, flexibility, and conductivity. With advances in computing hardware and software, molecular modelling has become an increasingly powerful tool in the fields of chemistry, physics, biology, and materials science, allowing researchers to gain a deeper understanding of the behavior of molecules and particles at the molecular level. The work done & presented in this paper is the result of the mini-project work that has been done by the first sem engineering students of the college and as such there is little novelty in it and the references are being taken from various sources from the internet, the paper is being written by the students to test their writing skills in the starting of their engineering career and also to test the presentation skills during their mini-project presentation. The work done & presented in this paper is the report of the assignment / alternate assessment tool as a part and parcel of the academic assignment of the first year subject on nanotechnology & IoT.