| PyEMMA 2: A software package for estimation, validation, and analysis of Markov models MK Scherer, B Trendelkamp-Schroer, F Paul, G Pérez-Hernández, ... Journal of chemical theory and computation 11 (11), 5525-5542, 2015 | 1040 | 2015 |
| Machine learning of coarse-grained molecular dynamics force fields J Wang, S Olsson, C Wehmeyer, A Pérez, NE Charron, G De Fabritiis, ... ACS central science 5 (5), 755-767, 2019 | 450 | 2019 |
| Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics C Wehmeyer, F Noé The Journal of chemical physics 148 (24), 2018 | 417 | 2018 |
| Multiensemble Markov models of molecular thermodynamics and kinetics H Wu, F Paul, C Wehmeyer, F Noé Proceedings of the National Academy of Sciences 113 (23), E3221-E3230, 2016 | 214 | 2016 |
| Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations F Paul, C Wehmeyer, ET Abualrous, H Wu, MD Crabtree, J Schöneberg, ... Nature communications 8 (1), 1095, 2017 | 148 | 2017 |
| Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias F Nüske, H Wu, JH Prinz, C Wehmeyer, C Clementi, F Noé The Journal of Chemical Physics 146 (9), 2017 | 82 | 2017 |
| What Markov state models can and cannot do: Correlation versus path-based observables in protein-folding models E Suárez, RP Wiewiora, C Wehmeyer, F Noé, JD Chodera, ... Journal of chemical theory and computation 17 (5), 3119-3133, 2021 | 51 | 2021 |
| MHC class II complexes sample intermediate states along the peptide exchange pathway M Wieczorek, J Sticht, S Stolzenberg, S Günther, C Wehmeyer, Z El Habre, ... Nature Communications 7 (1), 13224, 2016 | 47 | 2016 |
| A unified framework for quantifying privacy risk in synthetic data M Giomi, F Boenisch, C Wehmeyer, B Tasnádi arXiv preprint arXiv:2211.10459, 2022 | 32 | 2022 |
| Artificial bee colony optimization of capping potentials for hybrid quantum mechanical/molecular mechanical calculations C Schiffmann, D Sebastiani Journal of Chemical Theory and Computation 7 (5), 1307-1315, 2011 | 31 | 2011 |
| Shock dynamics of two-lane driven lattice gases C Schiffmann, C Appert-Rolland, L Santen Journal of Statistical Mechanics: Theory and Experiment 2010 (06), P06002, 2010 | 28 | 2010 |
| Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups AC Ihrig, C Schiffmann, D Sebastiani The Journal of chemical physics 135 (21), 2011 | 24 | 2011 |
| A coupled molecular dynamics/kinetic Monte Carlo approach for protonation dynamics in extended systems G Kabbe, C Wehmeyer, D Sebastiani Journal of Chemical Theory and Computation 10 (10), 4221-4228, 2014 | 22 | 2014 |
| The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations MV Vener, AV Odinokov, C Wehmeyer, D Sebastiani The Journal of chemical physics 142 (21), 2015 | 21 | 2015 |
| Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels C Wehmeyer, M Schrader, D Andrienko, D Sebastiani The Journal of Physical Chemistry C 117 (23), 12366-12372, 2013 | 18 | 2013 |
| Hydrogen bond networks: Structure and dynamics via first‐principles spectroscopy C Schiffmann, D Sebastiani physica status solidi (b) 249 (2), 368-375, 2012 | 17 | 2012 |
| Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry C Wehmeyer, G Falk von Rudorff, S Wolf, G Kabbe, D Schärf, TD Kühne, ... The Journal of Chemical Physics 137 (19), 2012 | 13 | 2012 |
| Isotopic superlattices for perfect phonon reflection G Bastian, A Vogelsang, C Schiffmann Journal of electronic materials 39, 1769-1771, 2010 | 12 | 2010 |
| Efficient implementation and application of the artificial bee colony algorithm to low-dimensional optimization problems GF von Rudorff, C Wehmeyer, D Sebastiani Computer Physics Communications 185 (6), 1639-1646, 2014 | 2 | 2014 |
| Enhanced Synthetic Data and a Unified Framework for Quantifying Privacy Risk in Synthetic Data MG LaFever, TN Myerson, M Little, C Pearson, M Bachan, M Giomi, ... US Patent App. 18/334,167, 2023 | | 2023 |
Noe FrankMicrosoft Research在 microsoft.com 的电子邮件经过验证
