Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/3440| Título: | A new approach to the quantum modelling of biochemicals |
| Autor(es): | Wallace, D. Stoneham, A. M. Testa, A. Harker, A. H. Ramos, Marta M. D. |
| Palavras-chave: | Qantum modeling CHEMOS Serotonin Density-functional theory Conducting polymers Molecular-dynamics STM tip Mechanisms Systems Defects |
| Data: | 1993 |
| Editora: | Taylor & Francis |
| Revista: | Molecular Simulation |
| Citação: | "Molecular Simulation". ISSN 0892-7022. 9 (1993) 385-400. |
| Resumo(s): | We describe a new approach to the quantum chemistry of biological molecules and other systems where complex geometry and bonding patterns cause problems. Our approach combines self-consistent quantum chemistry with molecular dynamics, removing the need to define interatomic potentials in advance. The method is illustrated using serotonin (both in free space and with model receptors) as an example. |
| Tipo: | Artigo |
| URI: | https://hdl.handle.net/1822/3440 |
| ISSN: | 0892-7022 |
| Versão da editora: | http://www.taylorandfrancisgroup.com |
| Arbitragem científica: | yes |
| Acesso: | Acesso aberto |
| Aparece nas coleções: | CDF - FCT - Artigos/Papers (with refereeing) |
Ficheiros deste registo:
| Ficheiro | Descrição | Tamanho | Formato | |
|---|---|---|---|---|
| repos-A10.pdf | MS9 | 4,22 MB | Adobe PDF | Ver/Abrir |
