Vitor Hugo Teixeira
Inclusion of pH effects in molecular modelling of lipid bilayers
Diploma in Biochemistry, Faculdade de Ciências e Tecnologia da Universidade do Algarve - 1995-2000
PhD in Biochemistry/Biophysics, Instituto de Tecnologia Química e Biológica da Universidade Nova de Lisboa - 2003-2006
- On the treatment of ionic strength in biomolecular simulations of charged lipid bilayers, D. Vila-Viçosa, V. H. Teixeira, H. A. F. Santos, A. M. Baptista, M. Machuqueiro, J. Chem. Theory Comput., 2014, Accepted.
- Protonation of DMPC in a bilayer environment using a linear response approximation, V. H. Teixeira, D. Vila-Viçosa, A. M. Baptista, M. Machuqueiro, J. Chem. Theory Comput., 2014, 10, 2176-2184.
- One-Electron Oxidation of ReCp(CO)(2)L (L = PPh3, eta(2)-2-Butene, eta-Diphenylacetylene): Electrochemical, Spectroscopic, and Computational Studies of the Electronic Properties and Dimerization Tendencies of 17-Electron Rhenium Complexes, D. S. Chong, V. H. Teixeira, M. J. Calhorda, W. E. Geiger, Organometallics, 2014, 33, 4706-4715
- Conformational Study of GSH and GSSG Using Constant-pH Molecular Dynamics Simulations, D. Vila-Viçosa, V. H. Teixeira, H. A. F. Santos, M. Machuqueiro, J. Phys Chem. B, 2013, 117, 7507-7517.
- Tuning the Bioactivity of Tensioactive Deoxy Glycosides to Structure: Antibacterial Activity Versus Selective Cholinesterase Inhibition Rationalized by Molecular Docking, A. Martins, M. S. Santos, C. Dias, P. Serra, V. Cachatra, J. Pais, J. Caio, V. H. Teixeira, M. Machuqueiro, M. S. Silva, A. Pelerito, J. Justino, M. Goulart, F. V. Silva, A. P. Rauter, Eur. J. Org. Chem., 2013, 2013, 1448-1459.
- Structural features of [NiFeSe] and [NiFe] hydrogenases determining their different properties: A computational approach C. S. A. Baltazar, V. H. Teixeira, C. M. Soares, J. Biol. Inorg. Chem., 2012, 17, 543-555
- Analysis of binding modes of ligands to multiple conformations of CYP3A4, Vitor H. Teixeira, Vera Ribeiro, Paulo J. Martel, Biochem. Biophys Acta, 2010, 1804, 2036-2045
- Proton pathways in a [NiFe]-hydrogenase: A theoretical study, Vitor H. Teixeira, Cláudio M. Soares, António M. Baptista, Proteins-Struct. Funct. Bioinf., 2008, 70, 1010-1022
- Pathways of H2 toward the active site of [NiFe]-hydrogenase, Vitor H. Teixeira, António M. Baptista, Cláudio M. Soares, Biophys. J., 2006, 91, 2035-2045
- Reorganization and conformational changes in the reduction of tetraheme cytochromes, A. Sofia F. Oliveira, Vitor H. Teixeira, António M. Baptista, Cláudio M. Soares, Biophys. J., 2005, 89, 3919-3930
- Water dependent properties of cutinase in nonaqueous solvents: A computational study of enantioselectivity, Nuno M. Micaelo, Vitor H. Teixeira, António M. Baptista, Cláudio M. Soares, Biophys. J., 2005, 89, 999-1008
- On the use of different dielectric constants for computing individual and pairwise terms in Poisson-Boltzmann studies of protein ionization equilibrium, Vitor H. Teixeira, Carlos A. Cunha, Miguel Machuqueiro, A. Sofia F. Oliveira, Bruno L. Victor, Cláudio M. Soares, António M. Baptista, J. Phys. Chem. B, 2005, 109, 14691-14706
- Modeling electron transfer thermodynamics in protein complexes: Interaction between two cytochromes c3, Vitor H. Teixeira, António M. Baptista, Cláudio M. Soares, Biophys. J., 2004, 86, 2773-2785
The lipid bilayer is the basic structural component of biological membranes. Membrane protein function is often strongly affected by the chemical and physical properties of the bilayer, which in turn depend on the composition of lipids and their complex interactions at the molecular level. A detailed description of a lipid bilayer at the atomic level has to take in consideration all important factors that affect in some way the membrane behavior and stability. pH is recognizably one of these factors even though it is usually forgotten due to the high complexity in terms of modeling. Changes in pH are usually associated with (de)protonation in key titrable groups present in the polar head of some phospholipids that constitute the bilayer. The resulting changes in the electrostatic environment will influence strongly the very structure of the bilayer allowing for the appearance of certain phenomena, like lipid phase transition and microdomain formation. Our objective is to apply the constant-pH MD methodology to the study of lipid protonation in bilayers.