1 resultado para Avian antibodies
em Bucknell University Digital Commons - Pensilvania - USA
Filtro por publicador
- Aberdeen University (3)
- Aberystwyth University Repository - Reino Unido (1)
- AMS Tesi di Dottorato - Alm@DL - Università di Bologna (4)
- Aquatic Commons (11)
- ARCA - Repositório Institucional da FIOCRUZ (1)
- ArchiMeD - Elektronische Publikationen der Universität Mainz - Alemanha (1)
- Archivo Digital para la Docencia y la Investigación - Repositorio Institucional de la Universidad del País Vasco (4)
- Aston University Research Archive (7)
- Avian Conservation and Ecology - Eletronic Cientific Hournal - Écologie et conservation des oiseaux: (15)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (33)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (BDPI/USP) (12)
- Biblioteca Valenciana Digital - Ministerio de Educación, Cultura y Deporte - Valencia - Espanha (1)
- Bioline International (1)
- BORIS: Bern Open Repository and Information System - Berna - Suiça (92)
- Bucknell University Digital Commons - Pensilvania - USA (1)
- CaltechTHESIS (3)
- Cambridge University Engineering Department Publications Database (1)
- CentAUR: Central Archive University of Reading - UK (42)
- Chinese Academy of Sciences Institutional Repositories Grid Portal (28)
- CORA - Cork Open Research Archive - University College Cork - Ireland (1)
- Dalarna University College Electronic Archive (1)
- Deakin Research Online - Australia (86)
- DI-fusion - The institutional repository of Université Libre de Bruxelles (17)
- Digital Commons @ Winthrop University (1)
- Digital Commons at Florida International University (1)
- DigitalCommons@The Texas Medical Center (12)
- DigitalCommons@University of Nebraska - Lincoln (3)
- DRUM (Digital Repository at the University of Maryland) (1)
- Duke University (23)
- Ecology and Society (1)
- eResearch Archive - Queensland Department of Agriculture; Fisheries and Forestry (12)
- eScholarship Repository - University of California (1)
- FUNDAJ - Fundação Joaquim Nabuco (1)
- Glasgow Theses Service (2)
- Helda - Digital Repository of University of Helsinki (8)
- Illinois Digital Environment for Access to Learning and Scholarship Repository (1)
- Indian Institute of Science - Bangalore - Índia (86)
- Instituto Nacional de Saúde de Portugal (1)
- Instituto Politécnico de Viseu (2)
- Instituto Politécnico do Porto, Portugal (7)
- Instituto Superior de Psicologia Aplicada - Lisboa (1)
- National Center for Biotechnology Information - NCBI (80)
- Nottingham eTheses (2)
- Publishing Network for Geoscientific & Environmental Data (9)
- QUB Research Portal - Research Directory and Institutional Repository for Queen's University Belfast (82)
- Queensland University of Technology - ePrints Archive (29)
- RCAAP - Repositório Científico de Acesso Aberto de Portugal (3)
- Repositório Alice (Acesso Livre à Informação Científica da Embrapa / Repository Open Access to Scientific Information from Embrapa) (3)
- Repositório Científico da Universidade de Évora - Portugal (2)
- Repositório do Centro Hospitalar de Lisboa Central, EPE - Centro Hospitalar de Lisboa Central, EPE, Portugal (2)
- Repositório Institucional da Universidade Federal do Rio Grande do Norte (2)
- Repositório Institucional UNESP - Universidade Estadual Paulista "Julio de Mesquita Filho" (152)
- Repositorio Institucional Universidad de Medellín (1)
- RUN (Repositório da Universidade Nova de Lisboa) - FCT (Faculdade de Cienecias e Technologia), Universidade Nova de Lisboa (UNL), Portugal (1)
- School of Medicine, Washington University, United States (4)
- Universidad del Rosario, Colombia (3)
- Universidade Complutense de Madrid (5)
- Universidade Federal do Pará (3)
- Universidade Federal do Rio Grande do Norte (UFRN) (4)
- Universitat de Girona, Spain (1)
- Université de Lausanne, Switzerland (15)
- Université de Montréal (1)
- Université de Montréal, Canada (2)
- University of Connecticut - USA (3)
- University of Michigan (12)
- University of Queensland eSpace - Australia (27)
- University of Washington (2)
- WestminsterResearch - UK (2)
Resumo:
Comparison of the crystal structure of a transition state analogue that was used to raise catalytic antibodies for the benzoyl ester hydrolysis of cocaine with structures calculated by ab initio, semiempirical, and solvation semiempirical methods reveals that modeling of solvation is crucial for replicating the crystal structure geometry. Both SM3 and SM2 calculations, starting from the crystal structure TSA I, converged on structures similar to the crystal structure. The 3-21G(*)/HF, 6-31G*/HF, PM3, and AM1 calculations converged on structures similar to each other, but these gas-phase structures were significantly extended relative to the condensed phase structures. Two transition states for the hydrolysis of the benzoyl ester of cocaine were located with the SM3 method. The gas phase calculations failed to locate reasonable transition state structures for this reaction. These results imply that accurate modeling of the potential energy surfaces for the hydrolysis of cocaine requires solvation methods.