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2022 | OriginalPaper | Chapter

5. Using Software for Computational Fluid Dynamics and Molecular Dynamics

Authors : Jeena Shetti, Stefan Pickl, Doina Bein, Marian Sorin Nistor

Published in: ITNG 2022 19th International Conference on Information Technology-New Generations

Publisher: Springer International Publishing

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Abstract

The chapter delves into the application of computational fluid dynamics (CFD) and molecular dynamics (MD) in drug discovery and testing. It begins by introducing these computational methods and their significance in the current technological landscape. The author compares MD simulations and CFD, explaining how each method contributes to understanding macromolecular structures and protein dynamics. The discussion on free energy calculations and their importance in drug discovery is particularly noteworthy, as it addresses the challenges and accuracy requirements of these calculations. The chapter concludes by emphasizing the promising future of computational methods in biotechnology and their potential to revolutionize drug discovery processes.
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Metadata
Title
Using Software for Computational Fluid Dynamics and Molecular Dynamics
Authors
Jeena Shetti
Stefan Pickl
Doina Bein
Marian Sorin Nistor
Copyright Year
2022
Book
ITNG 2022 19th International Conference on Information Technology-New Generations

Print ISBN: 978-3-030-97651-4

Electronic ISBN: 978-3-030-97652-1

Copyright Year: 2022

DOI
https://doi.org/10.1007/978-3-030-97652-1_5

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