Constant-pH molecular dynamics using stochastic titration AM Baptista, VH Teixeira, CM Soares The Journal of chemical physics 117 (9), 4184-4200, 2002 | 353 | 2002 |
Progress in the prediction of pKa values in proteins E Alexov, EL Mehler, N Baker, A M. Baptista, Y Huang, F Milletti, ... Proteins: structure, function, and bioinformatics 79 (12), 3260-3275, 2011 | 278 | 2011 |
Simulation of protein conformational freedom as a function of pH: constant‐pH molecular dynamics using implicit titration AM Baptista, PJ Martel, SB Petersen Proteins: Structure, Function, and Bioinformatics 27 (4), 523-544, 1997 | 208 | 1997 |
Protein structure and dynamics in nonaqueous solvents: insights from molecular dynamics simulation studies CM Soares, VH Teixeira, AM Baptista Biophysical journal 84 (3), 1628-1641, 2003 | 164 | 2003 |
Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field NM Micaelo, AM Baptista, CM Soares The Journal of Physical Chemistry B 110 (29), 14444-14451, 2006 | 159 | 2006 |
Some theoretical and computational aspects of the inclusion of proton isomerism in the protonation equilibrium of proteins AM Baptista, CM Soares The Journal of Physical Chemistry B 105 (1), 293-309, 2001 | 149 | 2001 |
Constant-pH molecular dynamics with ionic strength effects: Protonation− conformation coupling in decalysine M Machuqueiro, AM Baptista The Journal of Physical Chemistry B 110 (6), 2927-2933, 2006 | 147 | 2006 |
Simulation of electron-proton coupling with a Monte Carlo method: application to cytochrome c3 using continuum electrostatics AM Baptista, PJ Martel, CM Soares Biophysical journal 76 (6), 2978-2998, 1999 | 125 | 1999 |
Constant-pH molecular dynamics simulations reveal a β-rich form of the human prion protein SRR Campos, M Machuqueiro, AM Baptista The Journal of Physical Chemistry B 114 (39), 12692-12700, 2010 | 112 | 2010 |
On the use of different dielectric constants for computing individual and pairwise terms in Poisson− Boltzmann studies of protein ionization equilibrium VH Teixeira, CA Cunha, M Machuqueiro, ASF Oliveira, BL Victor, ... The journal of physical chemistry B 109 (30), 14691-14706, 2005 | 111 | 2005 |
Characterization of the protein unfolding processes induced by urea and temperature AG Rocco, L Mollica, P Ricchiuto, AM Baptista, E Gianazza, I Eberini Biophysical Journal 94 (6), 2241-2251, 2008 | 104 | 2008 |
Improved modeling of side‐chains in proteins with rotamer‐based methods: A flexible rotamer model J Mendes, AM Baptista, MA Carrondo, CM Soares Proteins: Structure, Function, and Bioinformatics 37 (4), 530-543, 1999 | 104 | 1999 |
Lipases and esterases: a review of their sequences, structure and evolution HW Anthonsen, A Baptista, F Drabløs, P Martel, SB Petersen, ... Biotechnology annual review 1, 315-371, 1995 | 102 | 1995 |
Acidic range titration of HEWL using a constant‐pH molecular dynamics method M Machuqueiro, AM Baptista Proteins: Structure, Function, and Bioinformatics 72 (1), 289-298, 2008 | 96 | 2008 |
Pathways of H2 toward the active site of [NiFe]-hydrogenase VH Teixeira, AM Baptista, CM Soares Biophysical journal 91 (6), 2035-2045, 2006 | 88 | 2006 |
Proton pathways in a [NiFe]‐hydrogenase: A theoretical study VH Teixeira, CM Soares, AM Baptista Proteins: Structure, Function, and Bioinformatics 70 (3), 1010-1022, 2008 | 78 | 2008 |
Is the prediction of pKa values by constant‐pH molecular dynamics being hindered by inherited problems? M Machuqueiro, AM Baptista Proteins: Structure, Function, and Bioinformatics 79 (12), 3437-3447, 2011 | 76 | 2011 |
Conformational changes induced by ATP‐hydrolysis in an ABC transporter: A molecular dynamics study of the Sav1866 exporter AS Oliveira, AM Baptista, CM Soares Proteins: Structure, Function, and Bioinformatics 79 (6), 1977-1990, 2011 | 76 | 2011 |
Molecular Dynamics at Constant pH and Reduction Potential: Application to Cytochrome c3 M Machuqueiro, AM Baptista Journal of the American Chemical Society 131 (35), 12586-12594, 2009 | 72 | 2009 |
Studies of the reduction and protonation behavior of tetraheme cytochromes using atomic detail VH Teixeira, CM Soares, AM Baptista JBIC Journal of Biological Inorganic Chemistry 7, 200-216, 2002 | 72 | 2002 |