1 resultado para Analogue de mélittine
em Bucknell University Digital Commons - Pensilvania - USA
Filtro por publicador
- Aberdeen University (2)
- Aberystwyth University Repository - Reino Unido (2)
- Adam Mickiewicz University Repository (1)
- AMS Tesi di Dottorato - Alm@DL - Università di Bologna (2)
- AMS Tesi di Laurea - Alm@DL - Università di Bologna (1)
- Aquatic Commons (4)
- ArchiMeD - Elektronische Publikationen der Universität Mainz - Alemanha (1)
- Archivo Digital para la Docencia y la Investigación - Repositorio Institucional de la Universidad del País Vasco (3)
- Aston University Research Archive (12)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (2)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (BDPI/USP) (21)
- Biblioteca Digital de Teses e Dissertações Eletrônicas da UERJ (7)
- BORIS: Bern Open Repository and Information System - Berna - Suiça (50)
- Brock University, Canada (16)
- Bucknell University Digital Commons - Pensilvania - USA (1)
- Bulgarian Digital Mathematics Library at IMI-BAS (3)
- CaltechTHESIS (7)
- Cambridge University Engineering Department Publications Database (39)
- CentAUR: Central Archive University of Reading - UK (99)
- Chinese Academy of Sciences Institutional Repositories Grid Portal (26)
- Cochin University of Science & Technology (CUSAT), India (7)
- Coffee Science - Universidade Federal de Lavras (1)
- CORA - Cork Open Research Archive - University College Cork - Ireland (7)
- Dalarna University College Electronic Archive (6)
- Deakin Research Online - Australia (84)
- DI-fusion - The institutional repository of Université Libre de Bruxelles (2)
- Digital Commons at Florida International University (1)
- DigitalCommons@The Texas Medical Center (2)
- Diposit Digital de la UB - Universidade de Barcelona (1)
- Duke University (3)
- eResearch Archive - Queensland Department of Agriculture; Fisheries and Forestry (7)
- FUNDAJ - Fundação Joaquim Nabuco (1)
- Gallica, Bibliotheque Numerique - Bibliothèque nationale de France (French National Library) (BnF), France (7)
- Greenwich Academic Literature Archive - UK (3)
- Helda - Digital Repository of University of Helsinki (7)
- Indian Institute of Science - Bangalore - Índia (128)
- Instituto Politécnico do Porto, Portugal (2)
- National Center for Biotechnology Information - NCBI (8)
- Plymouth Marine Science Electronic Archive (PlyMSEA) (4)
- Publishing Network for Geoscientific & Environmental Data (4)
- QSpace: Queen's University - Canada (2)
- QUB Research Portal - Research Directory and Institutional Repository for Queen's University Belfast (121)
- Queensland University of Technology - ePrints Archive (141)
- ReCiL - Repositório Científico Lusófona - Grupo Lusófona, Portugal (2)
- Repositório Científico do Instituto Politécnico de Lisboa - Portugal (2)
- Repositório digital da Fundação Getúlio Vargas - FGV (2)
- Repositório do Centro Hospitalar de Lisboa Central, EPE - Centro Hospitalar de Lisboa Central, EPE, Portugal (3)
- Repositório Institucional da Universidade de Aveiro - Portugal (4)
- Repositório Institucional UNESP - Universidade Estadual Paulista "Julio de Mesquita Filho" (14)
- Research Open Access Repository of the University of East London. (1)
- RUN (Repositório da Universidade Nova de Lisboa) - FCT (Faculdade de Cienecias e Technologia), Universidade Nova de Lisboa (UNL), Portugal (1)
- SAPIENTIA - Universidade do Algarve - Portugal (1)
- Universidad de Alicante (1)
- Universidad del Rosario, Colombia (6)
- Universidad Politécnica de Madrid (2)
- Universidade Complutense de Madrid (1)
- Universidade de Lisboa - Repositório Aberto (4)
- Universidade Federal do Rio Grande do Norte (UFRN) (9)
- Universitat de Girona, Spain (1)
- Universitätsbibliothek Kassel, Universität Kassel, Germany (4)
- Université de Lausanne, Switzerland (2)
- Université de Montréal (1)
- Université de Montréal, Canada (58)
- Université Laval Mémoires et thèses électroniques (1)
- University of Queensland eSpace - Australia (14)
- University of Southampton, United Kingdom (1)
- WestminsterResearch - UK (1)
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.