The Biomolecular Simulation Laboratory

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Location

Building 8, Laboratory

Department of Biomedical Sciences and Medicine.

University of Algarve

Phone: +351 289 244 402

pmartel@ualg.pt

Team Members

Paulo Martel (Principal Investigator)

David Bowman (PhD Student)

About the BSL

The Biomolecular Simulation Laboratory (BSL) applies computational molecular modelling and structural bioinformatics methodologies to investigate the structure and function of biological macromolecules. The BSL unit activity encompasses both the application of computational structural biology to biomedicine as well as the development of new simulation methods. On the applications side, the active research areas include studying the molecular details of the oxidative protein folding pathways in the ER, the structure-function relationships in polymorphic variants of CYP drug-metabolizing enzymes, and molecular mechanisms of adaption to cold environments. On the methodological side, the two main interests of the BSL are the development of faster computational strategies for molecular dynamics simulations of proteins and the development of new methods for macromolecular electrostatics calculations.

Select Publications (2008-2014)

Teixeira, V.H, Ribeiro, V., Martel, P.J. (2010) “Analysis of binding modes of ligands to multiple conformations of CYP3A4”, Biochimica et Biophysica Acta, Vol. 1804, pag: 2036-2045.

Project Grants

POCTI/BME/34701/99 “Structure and function of elicitins and their role in the infection of the cork oak by Phytophthora cinnamomi”.

Collaborator/ team member

POCI/QUI/63166/2004 “Theoretical and experimental studies of enzyme conformation, energetics and dynamics of CYP3A4.”

POCTI/MGI/48417/2002 “Relationship between CYP3A4 gene polymorphism, protein structure and activity in disease setting”.

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