Christoph Wehmeyer

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Noe FrankMicrosoft ResearchPatvirtintas el. paštas microsoft.com
Daniel SebastianiProfessor of Theoretical Chemistry, University Halle, GermanyPatvirtintas el. paštas chemie.uni-halle.de
Jan-Hendrik PrinzMemorial Sloan Kettering Cancer CenterPatvirtintas el. paštas choderalab.org
Hao WuFree university of BerlinPatvirtintas el. paštas zedat.fu-berlin.de
Cecilia ClementiProfessor of Physics, Freie Universität BerlinPatvirtintas el. paštas fu-berlin.de
Simon OlssonChalmers University of TechnologyPatvirtintas el. paštas chalmers.se
Guillermo Pérez-HernándezCharité Universitätsmedizin BerlinPatvirtintas el. paštas charite.de
Moritz HoffmannFreie Universität BerlinPatvirtintas el. paštas fu-berlin.de
Gianni De FabritiisComputational Science Laboratory, Icrea Research Professor, AcelleraPatvirtintas el. paštas upf.edu
Adrià PérezPhD Student, UPFPatvirtintas el. paštas upf.edu
Nicholas E. CharronZuse Institute BerlinPatvirtintas el. paštas zib.de
Johannes SchönebergUC San Diego School of MedicinePatvirtintas el. paštas schoeneberglab.org
Esam T. AbualrousFreie Universität BerlinPatvirtintas el. paštas fu-berlin.de
Michael CrabtreeUniversity of OxfordPatvirtintas el. paštas bioch.ox.ac.uk
Thomas WeiklGroup leader in the Department of Biomolecular Systems, Max Planck Institute of Colloids andPatvirtintas el. paštas mpikg.mpg.de
Feliks NüskeMax Planck Institute for Dynamics of Complex Technical Systems, MagdeburgPatvirtintas el. paštas mpi-magdeburg.mpg.de
Ernesto SuárezProfesor de Lógica ComputacionalPatvirtintas el. paštas ucab.edu.ve
Rafal P. WiewioraPrincipal, Molecular Design & Computational Biophysics, Psivant TherapeuticsPatvirtintas el. paštas psivant.com
Daniel M. ZuckermanProfessor of Biomedical Engineering. Oregon Health & Science UniversityPatvirtintas el. paštas ohsu.edu
John D. ChoderaMemorial Sloan-Kettering Cancer CenterPatvirtintas el. paštas mskcc.org

Stebėti

Christoph Wehmeyer

Statice, Anonos

Patvirtintas el. paštas statice.ai

machine learning scientific computing


Pavadinimas Rūšiuoti pagal šaltinius Rūšiuoti pagal metus Rūšiuoti pagal pavadinimą	Cituota Cituota	Metai
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	1113	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	497	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	433	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	61	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	55	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
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
Introduction to Markov state modeling with the PyEMMA software—v1. 0 C Wehmeyer, MK Scherer, T Hempel, BE Husic, S Olsson, F Noé Living J. Comput. Mol. Sci 1 (10.33011), 2018	1	2018

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