The Molecular Energetics Laboratory

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Location

Building 8, Laboratory 1.33

Department of Biomedical Sciences and Medicine.

University of Algarve

Phone: +351 289 800 985

rmsantos@ualg.pt

Team Members

Rui Borges (Principal Investigator)

Ana Águas (PhD Student)

About the MEL

The Molecular Energetics Laboratory (MEL) examines the relationships between energetics, structural, and reactivity data. The MEL uses several classical calorimetric techniques, but also designs and builds their own instrumentation, including a prototype device for the study of biomolecular interactions (QCMHCC), in collaboration with CIQ-FCUP. The QCMHCC combines a biosensor with a micro-calorimeter, enabling the complete thermodynamic characterization of molecular interactions between biological species, with broad applications in biomedicine, particularly in drug screening and design.

Publications (2013-2017)

Gangadhar, K. N.; Pereira, H.; Diogo, H. P.; Borges dos Santos, R. M.; Devi, B. L. A. P.; Prasad, R. B. N.; Custódio, L.; Malcata, F. X.; Varela, J.; Barreira, L. Assessment and comparison of the properties of biodiesel synthesized from three different wet microalgae biomass. J. Applied Phycology 2016, 28, 1571-1578.

Agapito, F.; Santos, R. C.; Borges dos Santos, R. M.; Martinho Simões, J. A. The Thermochemistry of Cubane 50 Years After Its Synthesis: A High-Level Theoretical Study of Cubane and Its Derivatives. Journal of Physical Chemistry A 2015, 119, 2998-3007.

Santos, R. C.; Almeida, T. S.; Agapito, F.; Borges dos Santos, R. M.; Martinho Simões, J. A. Thermodynamically Sick Molecules: Searching for Defective Experimental Enthalpies of Formation Values Using Empirical and Quantum Chemistry Methods. Struct. Chem. 2013, 24, 2017-2026.

Santos, R. C.; Agapito, F.; Gonçalves, E. M.; Martinho Simões, J. A.; Borges dos Santos, R. M. Energetics of H-Atom Addition to Naphthalene: A Thermochemical Cycle from Tetralin to Naphthalene. J. Chem. Thermodynamics 2013, 61, 83-89.

Project Grants

Project Leader

PTDC/QUI-QUI/110542/2009 – “Thermochemistry of Oxygen Addition to Carbon-Centered Radicals”

PTDC/QUI/72631/2006 – “Thermodynamic Signature of the Pregnane Xenobiotic Receptor Activation by Quartz Crystal Microbalance with Heat Conduction Calorimetry”

POCTI/QUI/63166/2004 – “Theoretical and experimental studies of enzyme conformation, energetic and dynamics of CYP3A4”.

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