A new approach to the quantum modelling of biochemicals

Detalhes bibliográficos
Autor(a) principal: Wallace, D.
Data de Publicação: 1993
Outros Autores: Stoneham, A. M., Testa, A., Harker, A. H., Ramos, Marta M. D.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/3440
Resumo: 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.
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spelling A new approach to the quantum modelling of biochemicalsQantum modelingCHEMOSSerotoninDensity-functional theoryConducting polymersMolecular-dynamicsSTM tipMechanismsSystemsDefectsWe 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.United Kingdom Atomic Energy Authority (UKAEA) - Underlying Programme of Longer-Term Research.Corporate Research Programme.Taylor & FrancisUniversidade do MinhoWallace, D.Stoneham, A. M.Testa, A.Harker, A. H.Ramos, Marta M. D.19931993-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/3440eng"Molecular Simulation". ISSN 0892-7022. 9 (1993) 385-400.0892-7022http://www.taylorandfrancisgroup.cominfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:52:33Zoai:repositorium.sdum.uminho.pt:1822/3440Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:51:42.673425Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv A new approach to the quantum modelling of biochemicals
title A new approach to the quantum modelling of biochemicals
spellingShingle A new approach to the quantum modelling of biochemicals
Wallace, D.
Qantum modeling
CHEMOS
Serotonin
Density-functional theory
Conducting polymers
Molecular-dynamics
STM tip
Mechanisms
Systems
Defects
title_short A new approach to the quantum modelling of biochemicals
title_full A new approach to the quantum modelling of biochemicals
title_fullStr A new approach to the quantum modelling of biochemicals
title_full_unstemmed A new approach to the quantum modelling of biochemicals
title_sort A new approach to the quantum modelling of biochemicals
author Wallace, D.
author_facet Wallace, D.
Stoneham, A. M.
Testa, A.
Harker, A. H.
Ramos, Marta M. D.
author_role author
author2 Stoneham, A. M.
Testa, A.
Harker, A. H.
Ramos, Marta M. D.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Wallace, D.
Stoneham, A. M.
Testa, A.
Harker, A. H.
Ramos, Marta M. D.
dc.subject.por.fl_str_mv Qantum modeling
CHEMOS
Serotonin
Density-functional theory
Conducting polymers
Molecular-dynamics
STM tip
Mechanisms
Systems
Defects
topic Qantum modeling
CHEMOS
Serotonin
Density-functional theory
Conducting polymers
Molecular-dynamics
STM tip
Mechanisms
Systems
Defects
description 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.
publishDate 1993
dc.date.none.fl_str_mv 1993
1993-01-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/1822/3440
url http://hdl.handle.net/1822/3440
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv "Molecular Simulation". ISSN 0892-7022. 9 (1993) 385-400.
0892-7022
http://www.taylorandfrancisgroup.com
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Taylor & Francis
publisher.none.fl_str_mv Taylor & Francis
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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