Paul Bauer
Paul Bauer
Researcher at KTH Stockholm, SciLifeLab
Verified email at
Cited by
Cited by
Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS
S Pll, A Zhmurov, P Bauer, M Abraham, M Lundborg, A Gray, B Hess, ...
The Journal of Chemical Physics 153 (13), 2020
Force field independent metal parameters using a nonbonded dummy model
F Duarte, P Bauer, A Barrozo, BA Amrein, M Purg, J qvist, SCL Kamerlin
The Journal of Physical Chemistry B 118 (16), 4351-4362, 2014
The evolution of multiple active site configurations in a designed enzyme
NS Hong, D Petrović, R Lee, G Gryn’ova, M Purg, J Saunders, P Bauer, ...
Nature Communications 9 (1), 3900, 2018
Cooperative electrostatic interactions drive functional evolution in the alkaline phosphatase superfamily
A Barrozo, F Duarte, P Bauer, ATP Carvalho, SCL Kamerlin
Journal of the American Chemical Society 137 (28), 9061-9076, 2015
Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine
M Repič, R Vianello, M Purg, F Duarte, P Bauer, SCL Kamerlin, J Mavri
Proteins: Structure, Function, and Bioinformatics 82 (12), 3347-3355, 2014
Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations
P Bauer, A Barrozo, M Purg, BA Amrein, M Esguerra, PB Wilson, DT Major, ...
SoftwareX 7, 388-395, 2018
Expanding the catalytic triad in epoxide hydrolases and related enzymes
BA Amrein, P Bauer, F Duarte, Janfalk Carlsson, A Naworyta, ...
ACS catalysis 5 (10), 5702-5713, 2015
Obtaining optical purity for product diols in enzyme-catalyzed epoxide hydrolysis: Contributions from changes in both enantio-and regioselectivity
J Carlsson, P Bauer, H Ma, M Widersten
Biochemistry 51 (38), 7627-7637, 2012
Scalable constant pH molecular dynamics in GROMACS
N Aho, P Buslaev, A Jansen, P Bauer, G Groenhof, B Hess
Journal of Chemical Theory and Computation 18 (10), 6148-6160, 2022
Sharing Data from Molecular Simulations
M Abraham, R Apostolov, J Barnoud, P Bauer, C Blau, AMJJ Bonvin, ...
Journal of chemical information and modeling 59 (10), 4093-4099, 2019
GROMACS 2022 source code
P Bauer, B Hess, E Lindahl
Version, 2022
Conformational diversity and enantioconvergence in potato epoxide hydrolase 1
P Bauer, J Carlsson, BA Amrein, D Dobritzsch, M Widersten, ...
Organic & biomolecular chemistry 14 (24), 5639-5651, 2016
Stereo-and regioselectivity in catalyzed transformation of a 1, 2-disubstituted vicinal diol and the corresponding diketone by wild type and laboratory evolved alcohol…
D Maurer, TR Enugala, E Hamnevik, P Bauer, M Lüking, D Petrovic, ...
ACS Catalysis 8 (8), 7526-7538, 2018
Best practices in constant pH MD simulations: accuracy and sampling
P Buslaev, N Aho, A Jansen, P Bauer, B Hess, G Groenhof
Journal of Chemical Theory and Computation 18 (10), 6134-6147, 2022
Energetic tuning by tRNA modifications ensures correct decoding of isoleucine and methionine on the ribosome
P Satpati, P Bauer, J qvist
Chemistry-A European Journal 20 (33), 10271-10275, 2014
Human Glycerol 3-Phosphate Dehydrogenase: X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies
LS Mydy, JR Cristobal, RD Katigbak, P Bauer, AC Reyes, SCL Kamerlin, ...
Biochemistry 58 (8), 1061-1073, 2019
Laboratory‐Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme‐Catalyzed Epoxide Hydrolysis
Janfalk Carlsson, P Bauer, D Dobritzsch, M Nilsson, SCL Kamerlin, ...
ChemBioChem 17 (18), 1693-1697, 2016
Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase
A Maršavelski, D Petrović, P Bauer, R Vianello, SCL Kamerlin
ACS Omega 3 (4), 3665-3674, 2018
Epoxide hydrolysis as a model system for understanding flux through a branched reaction scheme
Janfalk Carlsson, P Bauer, D Dobritzsch, SCL Kamerlin, M Widersten
IUCrJ 5 (3), 269-282, 2018
Constant-Ph molecular dynamics simulations of a proton-gated ion channel
A Jansen, P Bauer, RJ Howard, E Lindahl, B Hess
Biophysical Journal 121 (3), 309a, 2022
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