Zobrazeno 1 - 10
of 361
pro vyhledávání: '"Wolf, Steffen"'
Autor:
Rudge, Samuel L., Kaspar, Christoph, Grether, Robin L., Wolf, Steffen, Stock, Gerhard, Thoss, Michael
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees of freedo
Externí odkaz:
http://arxiv.org/abs/2402.13161
Publikováno v:
J. Chem. Theory Comput. 20, 5058-5067 (2024)
Understanding the dynamics of biomolecular complexes, e.g., of protein-ligand (un)binding, requires the understanding of paths such systems take between metastable states. In MD simulation data, paths are usually not observable per se, but need to be
Externí odkaz:
http://arxiv.org/abs/2402.07103
Publikováno v:
Proceedings of the IEEE/CVF International Conference on Computer Vision (ICCV), 2023, pages 21263-21272
Segmentation of objects in microscopy images is required for many biomedical applications. We introduce object-centric embeddings (OCEs), which embed image patches such that the spatial offsets between patches cropped from the same object are preserv
Externí odkaz:
http://arxiv.org/abs/2310.08501
To sample rare events, dissipation-corrected targeted molecular dynamics (dcTMD) applies a constant velocity constraint along a one-dimensional reaction coordinate $s$, which drives an atomistic system from an initial state into a target state. Emplo
Externí odkaz:
http://arxiv.org/abs/2309.08759
Autor:
Kohl, Philipp, Freyer, Nils, Krämer, Yoka, Werth, Henri, Wolf, Steffen, Kraft, Bodo, Meinecke, Matthias, Zündorf, Albert
Publikováno v:
Conte, D., Fred, A., Gusikhin, O., Sansone, C. (eds) Deep Learning Theory and Applications. DeLTA 2023. Communications in Computer and Information Science, vol 1875. Springer, Cham
Supervised machine learning and deep learning require a large amount of labeled data, which data scientists obtain in a manual, and time-consuming annotation process. To mitigate this challenge, Active Learning (AL) proposes promising data points to
Externí odkaz:
http://arxiv.org/abs/2308.02537
Publikováno v:
J. Chem. Phys. 158, 124106 (2023)
Protein-ligand (un)binding simulations are a recent focus of biased molecular dynamics simulations. Such binding and unbinding can occur via different pathways in and out of a binding site. We here present a theoretical framework how to compute kinet
Externí odkaz:
http://arxiv.org/abs/2212.07154
Publikováno v:
The Journal of Physical Chemistry Letters 13.42 (2022): 9862-9868
While allostery is of paramount importance for protein signaling and regulation, the underlying dynamical process of allosteric communication is not well understood. PDZ3 domain represents a prime example of an allosteric single-domain protein, as it
Externí odkaz:
http://arxiv.org/abs/2209.07829
Photoproteins such as bacteriorhodopsin (bR) and rhodopsin (Rho) need to effectively dissipate photoinduced excess energy to prevent their damage. Another well-studied G protein-coupled receptor (GPCR) containing 7 transmembrane (TM) helices is the B
Externí odkaz:
http://arxiv.org/abs/2208.10187