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 design and construct their own instrumentation, including a photoacustic calorimeter (PAC), in collaboration with CQB-FCUL, and a prototype device for the study of biomolecular interactions (QCMHCC), in collaboration with CIQ-FCUP. PAC within the objectives of the MEL is used for the determination of kinetic, thermodynamic and conformational changes of ultrafast processes in solution, with application to the study of the first elementary steps of enzyme activity and early events in protein folding. The QCMHCC combines a biosensor with a micro-calorimeter that enables the complete thermodynamic characterization of molecular interactions between biological species, with broad applications in biomedicine, in particular for drug screening and design.

Publications (2008-2015)

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, Article ASAP.

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.

Borges dos Santos, R. M.; Nunes, P. M.; Martinho Simões, J. A. The a-C–H BDE in Tetralin: A Time-Resolved Photoacoustic Calorimetry Study.  J. Therm. Anal. Cal. 2010, 100, 381-384.

Nunes, P. M.; Estácio, S. G.; Lopes, G. T.; Agapito, F.; Santos, R. C.; Costa Cabral, B. J.; Borges dos Santos, R. M.; Martinho Simões, J. A.  Energetics of tert-Butoxyl Addition Reaction to Norbornadiene.  A Method for Estimating the pi-Bond Strength of a Carbon-Carbon Double Bond.  J. Phys. Chem. A 2009, 113, 6524–6530.

Agapito, F.; Nunes, P. M.; Costa Cabral, B. J.; Borges dos Santos, R. M.; Martinho Simões, J. A.  Energetic Differences between the Five- and Six-Membered Ring Hydrocarbons: Strain Energies in the Parent and Radical Molecules.  J. Org. Chem. 2008, 73, 6213-6223.

Nunes, P. M.; Estácio, S. G.; Lopes, G. T.; Costa Cabral, B. J.; Borges dos Santos, R. M.; Martinho Simões, J. A.  C–H Bond Dissociation Enthalpies in Norbornane.  An Experimental and Computational Study.  Org. Lett. 2008, 10, 1613-1616.

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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