Highlights, Jobs
Research Fellowship
Oferece-se bolsa de investigação no âmbito do projecto designado por “Estudos da solidificação em polímeros e nanocompósitos sob a acção de esforços de corte” financiado pela FCT.
Highlights, Papers
Proteins in Ionic Liquids
We present in this work the first molecular simulation study of an enzyme, in two ionic liquids (ILs): [BMIM][PF6] and [BMIM][NO3] at 298 K and 343 K.
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
Design and synthesis of new selective estrogen receptor modulators
Posted on 05 June 2010
Selective estrogen receptor modulators (SERMs) are a therapeutically important class of estrogen receptor (ER) ligands that show tissue-dependent agonistic or antagonistic behaviour. They are used as first line treatment for estrogen-responsive breast cancer and post-menopausal related disorders. Continue Reading
Research Themes
New ligands for plasmid DNA affinity purification
Posted on 05 June 2010
Molecular therapies and vaccines based on purified plasmid DNA (pDNA) are increasingly being established as promising alternatives to medical classical treatments. This project is going to study the molecular recognition mechanism and binding affinity of a library of known and new putative DNA binders using molecular modelling/docking methodologies. Continue Reading
Research Themes
New cyclic RGD peptides targeting integrin expressing cells
Posted on 05 June 2010
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
Structure-based design of Swainsonine analogues against Golgi α-mannosidase II
Posted on 05 June 2010
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
Biomolecules in ionic liquids
Posted on 05 June 2010
Room temperature ionic liquids (RTIL) are organic salts that are liquid at room temperature and are composed solely by an organic cation and organic or inorganic anion. A great effort is being put on the development and validation of Ionic Liquid force field parametrization. Continue Reading
Research Themes
Structure and function of non-standard amino acids
Posted on 05 June 2010
We are developing a new class of non-standard amino acids based on alpha,alpha-dialkylglycines (a,a-DAGs) such as Aib, Iva and Deg.These amino acids are tetrasubstituted at the central carbon atom and restrict the rotation around peptide bonds. Continue Reading
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