Molecular dynamics, drug design and molecular docking through computational chemistry

After giving some facts on research on atomic and molecular physics in Cameroon, a case study is considered on three pivotal areas of computational chemistry, software development, and drug design. Firstly, we examine the rotational thermodynamic parameters of asymmetric-top, symmetric-top, linear-top, and spherical-top molecules by comparing classical and quantum mechanical approaches. This leads to the creation of new analytical partition functions that significantly improve the accuracy of thermodynamic predictions, emphasizing the critical role of quantum mechanical effects in these molecular systems. These new partition functions enable precise calculations of thermodynamic properties. Secondly, we introduce the development of new software designed to investigate rotational thermodynamic parameters. This software aids in computing rotational partition functions and thermodynamic properties, providing researchers with a powerful tool to analyze and predict the behavior of various molecular systems under different conditions. Lastly, we focus on designing novel drug candidates using a comprehensive computational approach that includes molecular docking to identify strong binding affinities, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis to evaluate pharmacokinetic properties, molecular dynamics (MD) simulations to assess the stability and behavior of drug-protein complexes over time, and quantum Density Functional Theory (DFT) methods to understand electronic properties and interactions at the molecular level. Together, these studies illustrate the power of integrating multiple computational techniques to address complex theoretical and applied challenges in thermodynamic analysis, software development, and drug design.