| Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS S Páll, A Zhmurov, P Bauer, M Abraham, M Lundborg, A Gray, B Hess, ... The Journal of Chemical Physics 153 (13), 2020 | 334 | 2020 |
| Force field independent metal parameters using a nonbonded dummy model F Duarte, P Bauer, A Barrozo, BA Amrein, M Purg, J Åqvist, SCL Kamerlin The Journal of Physical Chemistry B 118 (16), 4351-4362, 2014 | 180 | 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 | 77 | 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 | 68 | 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 | 63 | 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 | 57 | 2018 |
| Expanding the catalytic triad in epoxide hydrolases and related enzymes BA Amrein, P Bauer, F Duarte, Å Janfalk Carlsson, A Naworyta, ... ACS catalysis 5 (10), 5702-5713, 2015 | 49 | 2015 |
| Obtaining optical purity for product diols in enzyme-catalyzed epoxide hydrolysis: Contributions from changes in both enantio-and regioselectivity ÅJ Carlsson, P Bauer, H Ma, M Widersten Biochemistry 51 (38), 7627-7637, 2012 | 45 | 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 | 39 | 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 | 32 | 2019 |
| GROMACS 2022 source code P Bauer, B Hess, E Lindahl Version, 2022 | 28 | 2022 |
| Conformational diversity and enantioconvergence in potato epoxide hydrolase 1 P Bauer, ÅJ Carlsson, BA Amrein, D Dobritzsch, M Widersten, ... Organic & biomolecular chemistry 14 (24), 5639-5651, 2016 | 28 | 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 | 19 | 2018 |
| Energetic tuning by tRNA modifications ensures correct decoding of isoleucine and methionine on the ribosome P Satpati, P Bauer, J Åqvist Chemistry-A European Journal 20 (33), 10271-10275, 2014 | 18 | 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 | 17 | 2019 |
| 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 | 15 | 2022 |
| Laboratory‐Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme‐Catalyzed Epoxide Hydrolysis Å Janfalk Carlsson, P Bauer, D Dobritzsch, M Nilsson, SCL Kamerlin, ... ChemBioChem 17 (18), 1693-1697, 2016 | 12 | 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 | 8 | 2018 |
| Epoxide hydrolysis as a model system for understanding flux through a branched reaction scheme Å Janfalk Carlsson, P Bauer, D Dobritzsch, SCL Kamerlin, M Widersten IUCrJ 5 (3), 269-282, 2018 | 6 | 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 | 1 | 2022 |
Kamerlin SC*Georgia Institute of TechnologyVerified email at gatech.edu
