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Nuno Galamba
(GFM-UL)
BS - Chemistry - Faculty of Sciences of the University of Lisbon
PhD - University of Lisbon (visiting PhD student at Colorado School of Mines
1999-2003)
Post-Doctoral Studies - GFM - University of Lisbon
Scientific Interests
- Classical and ab initio
Molecular Dynamics
- Transport Properties
- Statistical Mechanics Theories of Liquids
- Quantum Chemistry Methods
Ongoing Projects
Specific Ion-effects and the Stability of Macromolecules: A Combined
Molecular Dynamics and Ab
Initio Approach
The mechanisms through which macromolecules are stabilized or destabilized by the presence of specific salts are complex and remain elusive. Even the apparently simpler question on the effect of specific ions on the water structure and dynamics is still a matter of ongoing debate. The general idea of ionic structure makers/breakers, associated to specific ion-effects on the hydrogen-bond (Hb) network of water, has been invoked on the microscopic interpretation of different aqueous processes in chemistry and biology. The Hofmeister series, for instance, which classifies ionic species based on their ability to precipitate proteins, was originally interpreted in terms of the way specific ions weaken or reinforce the Hb network of liquid water. This explanation has however, over the past years, been partially discarded in favor of an interpretation where ion-aminoacid interactions play a more decisive part in the solubility of proteins, than the hypothetical water H-bond perturbations imputed to ions. In this project we propose to study through Molecular Dynamics simulations, and Quantum Mechanical methods, both, specific-ion effects in the structural and dynamic properties of water and in the properties of solutions of specific amphiphilic aminoacids and peptides.
Project supported by Fundação para a
Ciência e a Tecnologia de Portugal - PTDC/QUI-QUI/113376/2009
Teaching
Química Computacional - Chemistry undergraduate program at the Department of Chemistry and Biochemistry of the Faculty of Sciences of the University of Lisbon.
Alumni
Alfonso G Bueno, Masters,
Structure and Electronic Properties of Systems with cation-pi
Interactions, University of Oviedo, 2012 (co-advisor).
Maria MPS Mateus, PhD, Propriedades Electrónicas de Espécies Hidrofóbicas Micro-solvatadas e em Solução, University of Lisbon, March 2012 (co-advisor with Prof. Benedito Costa Cabral).
Some Recent Publications
Galamba N: Mapping Structural Perturbations of Water in Ionic Solutions. J. Phys. Chem. B, 2012, 116: 5242-5250.
Mateus MPS, Galamba N, Cabral BJC: Structure and Electronic Properties of a Benzene-Water Solution. J. Chem. Phys., 2012, 136: 014507.
Arnaudon M, Cruzeiro AB, Galamba N: Lagrangian Navier-Stokes flows: a stochastic model. J. Phys. A: Math and Theor. 2011, 44: 175501.
Galamba N: Molecular Dynamics Study of the Vaporization of an Ionic Drop. J. Chem. Phys. 2010, 133: 124510.
Galamba N, Cabral BJC: Born-Oppenheimer Molecular Dynamics of the Hydration of Na+ in a Water Cluster. J. Phys. Chem. B 2009, 113:16151–16158.
Galamba N, Mata RA, Cabral BJC: Electronic Excitation of Cl- in Liquid Water and at the Surface of a Cluster: A Sequential Born-Oppenheimer Molecular Dynamics/Quantum Mechanics Approach. J. Phys. Chem. A 2009, 113: 14684-14690 .
Galamba N, Cabral BJC: The Changing Hydrogen-Bond Network of Water from the Bulk to the Surface of a Cluster: A Born-Oppenheimer Molecular Dynamics Study. J. Am. Chem. Soc. 2008, 130:17955–17960.
Galamba N, Cabral BJC: First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer. J. Chem. Phys. 2007, 127:094506.
Galamba N, de Castro CAN, Ely JF: Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides. J. Chem. Phys. 2007, 126: 204511.
Galamba N, Cabral BJC: First principles molecular dynamics of molten NaCl. J. Chem. Phys. 2007, 126:124502.