Molecular Structure and Thermodynamic Properties of Morphine, Ibuprofen and Aspirin Using DFT Method
Year: 2025
Type: article
Abstract: This study investigates the thermodynamic properties of commonly used pain-relieving molecules such as morphine, ibuprofen, and aspirin. The molecular structures were determined through geometric optimization calculations performed in the gas phase using Gaussian software, ensuring accurate determination of energy minima and structural configurations. Following this, thermodynamic properties were evaluated using Density Functional Theory (DFT) with the B3LYP/6-311G(d,p) basis set, analyzing parameters such as binding energies, free energy changes, and entropy variations. The study aims to enhance the understanding of how these molecules interact with biological targets and their potential effectiveness in pain relief.
Author: Hacer Gümüş
Institution: Kocaeli Üniversitesi
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4412407104