| Generic coarse-grained model for protein folding and aggregation T Bereau, M Deserno The Journal of chemical physics 130 (23), 06B621, 2009 | 159 | 2009 |
| Automated parametrization of the coarse-grained Martini force field for small organic molecules T Bereau, K Kremer Journal of chemical theory and computation 11 (6), 2783-2791, 2015 | 52 | 2015 |
| Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning T Bereau, RA DiStasio Jr, A Tkatchenko, OA Von Lilienfeld The Journal of chemical physics 148 (24), 241706, 2018 | 42 | 2018 |
| Interplay between secondary and tertiary structure formation in protein folding cooperativity T Bereau, M Bachmann, M Deserno Journal of the American Chemical Society 132 (38), 13129-13131, 2010 | 41 | 2010 |
| Optimized convergence for multiple histogram analysis T Bereau, RH Swendsen Journal of Computational Physics 228 (17), 6119-6129, 2009 | 41 | 2009 |
| Leveraging symmetries of static atomic multipole electrostatics in molecular dynamics simulations T Bereau, C Kramer, M Meuwly Journal of chemical theory and computation 9 (12), 5450-5459, 2013 | 38 | 2013 |
| Transferable atomic multipole machine learning models for small organic molecules T Bereau, D Andrienko, OA von Lilienfeld Journal of Chemical Theory and Computation 11 (7), 3225-3233, 2015 | 36 | 2015 |
| More than the sum of its parts: Coarse-grained peptide-lipid interactions from a simple cross-parametrization T Bereau, ZJ Wang, M Deserno The Journal of chemical physics 140 (11), 03B615_1-11220, 2014 | 35 | 2014 |
| Structural Basis of Folding Cooperativity in Model Proteins: Insights from a Microcanonical Perspective T Bereau, M Deserno, M Bachmann Biophysical Journal 100 (11), 2764-2772, 2011 | 31 | 2011 |
| Deriving static atomic multipoles from the electrostatic potential C Kramer, T Bereau, A Spinn, KR Liedl, P Gedeck, M Meuwly Journal of chemical information and modeling 53 (12), 3410-3417, 2013 | 24 | 2013 |
| In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force R Menichetti, KH Kanekal, K Kremer, T Bereau The Journal of Chemical Physics 147 (12), 125101, 2017 | 23 | 2017 |
| Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information JF Rudzinski, K Kremer, T Bereau The Journal of chemical physics 144 (5), 051102, 2016 | 23 | 2016 |
| Folding and insertion thermodynamics of the transmembrane WALP peptide T Bereau, WFD Bennett, J Pfaendtner, M Deserno, M Karttunen The Journal of chemical physics 143 (24), 243127, 2015 | 23 | 2015 |
| Research Update: Computational materials discovery in soft matter T Bereau, D Andrienko, K Kremer APL Materials 4 (5), 053101, 2016 | 19 | 2016 |
| Computational two-dimensional infrared spectroscopy without maps: N-methylacetamide in water PA Cazade, T Bereau, M Meuwly The Journal of Physical Chemistry B 118 (28), 8135-8147, 2014 | 19 | 2014 |
| Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion T Bereau, OA von Lilienfeld The Journal of chemical physics 141 (3), 034101, 2014 | 17 | 2014 |
| Scoring multipole electrostatics in condensed-phase atomistic simulations T Bereau, C Kramer, FW Monnard, ES Nogueira, TR Ward, M Meuwly The Journal of Physical Chemistry B 117 (18), 5460-5471, 2013 | 17 | 2013 |
| Coarse-Grained and Atomistic Simulations of the Salt-Stable Cowpea Chlorotic Mottle Virus (SS-CCMV) Subunit 26–49: β-Barrel Stability of the Hexamer and Pentamer Geometries T Bereau, C Globisch, M Deserno, C Peter Journal of Chemical Theory and Computation 8 (10), 3750-3758, 2012 | 17 | 2012 |
| Impact of quadrupolar electrostatics on atoms adjacent to the sigma-hole in condensed-phase simulations K El Hage, T Bereau, S Jakobsen, M Meuwly Journal of chemical theory and computation 12 (7), 3008-3019, 2016 | 15 | 2016 |
| Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields JF Rudzinski, T Bereau The European Physical Journal Special Topics 225 (8-9), 1373-1389, 2016 | 12 | 2016 |
Markus DesernoProfessor of Physics, Carnegie Mellon UniversityVerified email at andrew.cmu.edu