Christoph Wehmeyer

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Noe FrankMicrosoft ResearchVerifisert e-postadresse på microsoft.com
Daniel SebastianiProfessor of Theoretical Chemistry, University Halle, GermanyVerifisert e-postadresse på chemie.uni-halle.de
Jan-Hendrik PrinzMemorial Sloan Kettering Cancer CenterVerifisert e-postadresse på choderalab.org
Hao WuFree university of BerlinVerifisert e-postadresse på zedat.fu-berlin.de
Cecilia ClementiProfessor of Physics, Freie Universität BerlinVerifisert e-postadresse på fu-berlin.de
Simon OlssonChalmers University of TechnologyVerifisert e-postadresse på chalmers.se
Guillermo Pérez-HernándezCharité Universitätsmedizin BerlinVerifisert e-postadresse på charite.de
Moritz HoffmannFreie Universität BerlinVerifisert e-postadresse på fu-berlin.de
Gianni De FabritiisComputational Science Laboratory, Icrea Research Professor, AcelleraVerifisert e-postadresse på upf.edu
Adrià PérezPhD Student, UPFVerifisert e-postadresse på upf.edu
Nicholas E. CharronZuse Institute BerlinVerifisert e-postadresse på zib.de
Johannes SchönebergUC San Diego School of MedicineVerifisert e-postadresse på schoeneberglab.org
Esam T. AbualrousFreie Universität BerlinVerifisert e-postadresse på fu-berlin.de
Michael CrabtreeUniversity of OxfordVerifisert e-postadresse på bioch.ox.ac.uk
Thomas WeiklGroup leader in the Department of Biomolecular Systems, Max Planck Institute of Colloids andVerifisert e-postadresse på mpikg.mpg.de
Feliks NüskeMax Planck Institute for Dynamics of Complex Technical Systems, MagdeburgVerifisert e-postadresse på mpi-magdeburg.mpg.de
Ernesto SuárezProfesor de Lógica ComputacionalVerifisert e-postadresse på ucab.edu.ve
Rafal P. WiewioraPrincipal, Molecular Design & Computational Biophysics, Psivant TherapeuticsVerifisert e-postadresse på psivant.com
Daniel M. ZuckermanProfessor of Biomedical Engineering. Oregon Health & Science UniversityVerifisert e-postadresse på ohsu.edu
John D. ChoderaMemorial Sloan-Kettering Cancer CenterVerifisert e-postadresse på mskcc.org

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Christoph Wehmeyer

Statice, Anonos

Verifisert e-postadresse på statice.ai

machine learning scientific computing


Tittel Sorter etter sitater Sorter etter år Sorter etter tittel	Sitert av Sitert av	År
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	1118	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	498	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	437	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	225	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	156	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	88	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	63	2021
A unified framework for quantifying privacy risk in synthetic data M Giomi, F Boenisch, C Wehmeyer, B Tasnádi arXiv preprint arXiv:2211.10459, 2022	57	2022
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	48	2016
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	29	2010
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	23	2015
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	23	2014
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	23	2011
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	16	2012
Isotopic superlattices for perfect phonon reflection G Bastian, A Vogelsang, C Schiffmann Journal of electronic materials 39, 1769-1771, 2010	11	2010
A unified framework for quantifying privacy risk in synthetic data, 2023 M Giomi, F Boenisch, C Wehmeyer, B Tasnádi URL https://petsymposium. org/popets/2023/popets-2023-0055. php. Publication …, 2024	5	2024
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

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