Isomers of adenine
Adenine is one of the four principle bases of nucleic acid, the essential molecule of life and evolution. Apparently, only one configuration of adenine exists in nature giving it unique chemical and biological properties. Using a force field type potential model with parameters fitted to the nucleic...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 1999 |
| País: | México |
| Institución: | Universidad Nacional Autónoma de México |
| Repositorio: | Sistema de Información de la Facultad de Ciencias, UNAM |
| OAI Identifier: | oai:repositorio.fciencias.unam.mx:11154/2161 |
| Acceso en línea: | http://hdl.handle.net/11154/2161 |
| Access Level: | acceso abierto |
| Palabra clave: | Chemistry, Physical adenine DNA genetic algorithms ab initio nano-electronics |
| Sumario: | Adenine is one of the four principle bases of nucleic acid, the essential molecule of life and evolution. Apparently, only one configuration of adenine exists in nature giving it unique chemical and biological properties. Using a force field type potential model with parameters fitted to the nucleic acid bases, proteins and other biological molecules (involving the sum of the contributions from bond stretching, bond angle bending, torsional angle twisting, and Coulomb and Lennard-Jones terms) we searched the potential energy surface for other stable isomers of adenine. The search was performed using a genetic algorithm, an efficient and global technique, The most interesting of the lowest energy minima found in the global search were relaxed using quantum-mechanical, semiempirical (PM3), and first principles (Hartree-Fock |
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