TY  - CHAP
AU  - Safna Hussan Kodakkat Parambil
AU  - Hisana Asharaf Thozhuvana Parambil
AU  - Shahina Parammal Hamza
AU  - Anjali Thirumangalath Parameswaran
AU  - Mohamed Shahin Thayyil
AU  - Muraleedharan Karuvanthodi
ED  - Sergio Ricardo De Lazaro
ED  - Luis Henrique Da Silveira Lacerda
ED  - Renan Augusto Pontes Ribeiro
Y1  - 2020-09-17
PY  - 2020
T1  - DFT and Molecular Docking Studies of a Set of Non-Steroidal Anti-Inflammatory Drugs: Propionic Acid Derivatives
N2  - This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.
BT  - Density Functional Theory Calculations
SP  - Ch. 5
UR  - https://doi.org/10.5772/intechopen.93828
DO  - 10.5772/intechopen.93828
SN  - 978-1-83881-083-2
PB  - IntechOpen
CY  - Rijeka
Y2  - 2024-04-27
ER  -