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About Quantum Mechanics in Drug Design: Methods and Applications: Donald Boyd
This document discusses the advantages and applications of quantum mechanics in drug design compared to molecular mechanics. Some key points: 1) Quantum mechanics is more general and can compute properties like energy, geometry, dipole moments, charges for a wide range of functional groups, while molecular mechanics requires unique parameterized values for each group. 2) Quantum mechanics can compute additional properties beyond just conformational energies, like electronic properties, orbital energies, ionization potentials, and charge distributions which provide insights into reactive sites and interactions. 3) While molecular mechanics is faster, quantum mechanics is still useful for computing accurate properties of large drug molecules. Quantum mechanics has been applied to understand properties of beta-lactam antibiotics.
Detailed Information
| Author: | ['Rishita Chauhan'] |
|---|---|
| Publication Year: | 2021 |
| Pages: | 11 |
| Language: | English |
| Format: | |
| Price: | FREE |
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