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António M. Baptista
António M. Baptista
Principal Investigator, ITQB NOVA, Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa
Verified email at itqb.unl.pt - Homepage
Title
Cited by
Cited by
Year
Constant-pH molecular dynamics using stochastic titration
AM Baptista, VH Teixeira, CM Soares
The Journal of chemical physics 117 (9), 4184-4200, 2002
3512002
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
2742011
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
2071997
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
1612003
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
1572006
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
1482001
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
1472006
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
1241999
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
1122010
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
1092005
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
1041999
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
1041999
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
1031995
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
1012008
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
962008
Pathways of H2 toward the active site of [NiFe]-hydrogenase
VH Teixeira, AM Baptista, CM Soares
Biophysical journal 91 (6), 2035-2045, 2006
892006
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
772011
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
762008
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
752011
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
722009
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