Highlights, Research Themes
Advances in the Synthesis of Homochiral (-)-1-Azafagomine and (+)-5-epi-1-Azafagomine. 1- N-Phenyl Carboxamide Derivatives of both Enantiomers of 1-Azafagomine: Leads for the Synthesis of Active a-Glycosidase Inhibitors
Title: Advances in the Synthesis of Homochiral (-)-1-Azafagomine and (+)-5-epi-1-Azafagomine. 1-N-Phenyl Carboxamide Derivatives of both Enantiomers of 1-Azafagomine: Leads for the Synthesis of Active a-Glycosidase Inhibitors Author(s): Alves, M. José; Costa, Flora T.; Duarte, Vera C. M.; Fortes, Antonio Gil; Martins, José A.; Micaelo, Nuno M Source: THE JOURNAL OF ORGANIC CHEMISTRY Volume: – Issue: – [...]
Highlights, Jobs
Erasmus Mundus. Grants for Asian bachelor and master students
A great opportunity to study in Europe. ONE MORE STEP is a mobility project funded by the European Commission Under the Erasmus Mundus programme. Minho University belongs to a Consortium of 23 Universities including Partners and Associates in Asia and Europe. This program provides an exiting opportunity for students of Asian Universities to study and do research [...]
Highlights, Papers
Tetrapyrrole binding affinity of the murine and human p22HBP heme-binding proteins
Title: Tetrapyrrole binding affinity of the murine and human p22HBP heme-binding proteins Author(s): Micaelo, Nuno M.; Macedo, Anjos L.; Goodfellow, Brian J.; Félix, Vítor. Source: JOURNAL OF MOLECULAR GRAPHICS AND MODELLING Volume: 29 Issue: 3 Pages: 396 – 406 Download the paper We present the first systematic molecular modeling study of the binding properties of murine [...]
Highlights, Jobs
Research opportunities
The Molecular Modelling and Simulation group warmly welcomes spontaneous research applications for Master degree, PhD and Post-Doctoral researchers.
Research Themes
Scalar algorithms for molecular docking in heterogeneous platforms
Posted on 20 November 2011
The high throughput screening of new candidate drugs using computational molecular docking simulations, is one of the most promising techniques of modern biology to design new drugs and evaluate the effectiveness of new pharmaceuticals. The current state-of-the art implementation of molecular docking algorithms for multicore-CPU architectures are able to evaluate the druglikeness of 106 candidate [...] Continue Reading
Research Themes
Computer Aided Fragment-Based Drug-Design
Posted on 19 November 2011
Fragment Based Drug Design Today, the discovery of a new drug is done by experimental and computational small-molecule high throughput screening (HTS) campaigns that select the best hits from libraries up to millions (10^6) drug-like compounds, hoping to find a few high-binding affinity starting hits. However, 10^6 compounds only covers a small fraction of the total chemical [...] Continue Reading
Research Themes
Computer-aided drug-design and Synthesis of a-Glycosidase Inhibitors.
Posted on 19 November 2011
The main objective of this project is to provide structure-based insights for the rational development of new Swainsonine analogues against Golgi a-mannosidase II enzyme. Continue Reading
Research Themes
New cyclic RGD peptides targeting integrin expressing cells
Posted on 05 November 2011
The aim of this project is to study the molecular recognition process between a library of cyclic RGD peptides, and avb3-integrin using a molecular modelling structure-based approach. Continue Reading
Research Themes
Computer-aided drug design
Posted on 05 November 2011
Today, the use of computational chemistry methods permeates all aspects of the drug discovery process. Some of these computational methodologies (eg: docking) are able to model the physical details of biochemical systems, such as, protein-ligand molecular recognition and binding affinity. Continue Reading
Research Themes
O espaço químico dos fármacos patenteados. Construção e caracterização de uma base de dados pública de moléculas protegidas por patente
Posted on 20 October 2011
O desenvolvimento de um novo fármaco implica um tremendo esforço na optimização de uma série de propriedades, nomeadamente, a: potência, absorção, distribuição, metabolismo, excreção e toxicidade da nova molécula. Adicionalmente, uma outra característica fundamental para viabilizar a futura aplicação do novo fármaco, é a ausência de semelhança com outras entidades químicas já protegidas por patentes [...] Continue Reading
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