Pharmacology, quantum

The prominent position of quantum mechanics led a coterie of academic theoreticians to think that their approach could solve research problems facing the pharmaceutical industry. These theoreticians, who met annually in Europe and on Sanibel Island in Florida, invented the new subfields of quantum biology [45] and quantum pharmacology [46]. These names may seem curious to the uninitiated. They were not meant to imply that some observable aspect of biology or pharmacology stems from the wave-particle... 

Ldwdin PO, editor. Proceedings of the international symposium on quantum biology and quantum pharmacology, Held at Sanibel Island, Florida, January 17-19,1974. IntJ Quantum Chem, Quantum Biol Symp No. 1. New York Wiley, 1974. 

L.B. Kier, Molecular Orbital Theory in Drug Research. Academic Press, New York, 1971. P.S. Portoghese, In Molecular and Quantum Pharmacology (E.D. Bergman and B. Pullman, Eds.). Reidel, Dordrecht, 1974, pp. 352-353. 

Petrongolo, C., and J. Tomasi. 1975. The Use of the Electrostatic Molecular Potential in Quantum Pharmacology. I. Ab Initio Results. Int. J. Quant. Chem., Quant. Biol. Symp. 2, 181. 

Methods of Quantum Pharmacology for Molecular Geometry Optimization Quantum Mechanics, Molecular Mechanics, QM/MM Calculations... 

The molecular mechanics method is extremely parameter dependent. A force field equation that has been empirically parameterized for calculating peptides must be used for peptides it cannot be applied to nucleic acids without being re-parameterized for that particular class of molecules. Thankfully, most small organic molecules, with molecular weights less than 800, share similar properties. Therefore, a force field that has been parameterized for one class of drug molecules can usually be transferred to another class of drug molecules. In medicinal chemistry and quantum pharmacology, a number of force fields currently enjoy widespread use. The MM2/MM3/MMX force fields are currently widely used for small molecules, while AMBER and CHARMM are used for macromolecules such as peptides and nucleic acids. 

Methods of Quantum Pharmacology for Conformational Analysis Monte Carlo Methods, Molecular Dynamics, Genetic Algorithms... 

Applications of Quantum Pharmacology Calculations to Small Molecule Drug Studies... 

Most drug molecules are classed as small molecules , that is, molecules with a molecular weight less than 800. Such molecules are ideally suited to having their structures probed and understood using quantum pharmacology calculations (see figure 1.14). More... 

Although quantum pharmacology calculations are more rigorous and robust when applied to small molecules, such calculations may also be applied to macromolecules. There are few drug molecules that are macromolecules peptides, such as insulin, are the exception. Usually, it is the receptor that is the macromolecule. Although receptors are discussed in detail in chapter 2, the role of quantum pharmacology in optimizing the structure of macromolecules will be presented here. 

Experimental Alternatives to Quantum Pharmacology Calculations for Small Molecules X-Ray Crystallography and NMR Spectroscopy... 

Over the past decade, quantum pharmacology calculations have proven to be an immensely powerful tool in drug design and medicinal chemistry. However, several experimental techniques offer the same information. 

Role of Quantum Pharmacology in Rational Drug Design... 

Quantum pharmacology calculations have, are, and will continue to revolutionize rational drug design. Until the dawning of the 20th century, it was believed that all reality was eminently describable through Newton s Laws. These laws, the foundation of Newtonian... 

Lowdin, Per-Olov. Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology John Wiley Sons New York, 1987. 

W. G. Richards, Quantum Pharmacology, Chijin Shokan, Tokyo, 1986. 

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