Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Johannes C. B. Dietschreit"'
Autor:
Aik Rui Tan, Shingo Urata, Samuel Goldman, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-11 (2023)
Abstract Neural networks (NNs) often assign high confidence to their predictions, even for points far out of distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials systems
Externí odkaz:
https://doaj.org/article/677a1abb88db403294eb8bb981b914cb
Publikováno v:
Journal of Chemical Theory and Computation. 18:6010-6020
The computationally very demanding evaluation of the 4-center-2-electron (4c2e) integrals and their respective integral derivatives typically represents the major bottleneck within hybrid Kohn-Sham density functional theory molecular dynamics simulat
Publikováno v:
Physical Chemistry Chemical Physics. 24:7723-7731
Free energy surface confirms conserved SN2 type mechanism. Comparison of the activation barrier with 150 previously calculated minimum energy paths and machine learning results illustrates the importance of sampling when studying complex reactions.
Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interactions from data using differentiable simulations (DiffSim). DiffSim define
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00c56cece45544f3bbc507991b0b74f0
http://arxiv.org/abs/2209.07679
http://arxiv.org/abs/2209.07679
Autor:
Johannes C. B. Dietschreit, Dennis J. Diestler, Andreas Hulm, Christian Ochsenfeld, Rafael Gómez-Bombarelli
Publikováno v:
The Journal of chemical physics. 157(8)
Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) that discriminates between R and P, one can define a free-energy profile (FEP) as the logarithm of the marginal Bo
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(13)
The computational characterization of enzymatic reactions poses a great challenge which arises from the high dimensional and often rough potential energy surfaces commonly explored by static QM/MM methods such as adiabatic mapping (AM). The present s
Autor:
Johannes C. B. Dietschreit, Annika Wagner, T. Anh Le, Philipp Klein, Hermann Schindelin, Till Opatz, Bernd Engels, Ute A. Hellmich, Christian Ochsenfeld
Publikováno v:
Angewandte Chemie. 132:12769-12773
Autor:
Annika Wagner, Johannes C. B. Dietschreit, Bernd Engels, Ute A. Hellmich, Hermann Schindelin, Christian Ochsenfeld, T. Anh Le, Till Opatz, Philipp Klein
Publikováno v:
Angewandte Chemie (International Ed. in English)
The absence of fluorine from most biomolecules renders it an excellent probe for NMR spectroscopy to monitor inhibitor–protein interactions. However, predicting the binding mode of a fluorinated ligand from a chemical shift (or vice versa) has been
Publikováno v:
The Journal of Chemical Physics. 156:114105
For chemical reactions that occur via the rearrangement of atoms from a configuration about one minimum (reactant, R) of the potential energy surface (PES) to a configuration about another minimum (product, P), an exact relation between the Helmholtz
Publikováno v:
Journal of chemical theory and computation. 15(12)
Sirtuin 5 is a class III histone deacetylase that, unlike its classification, mainly catalyzes desuccinylation and demanoylation reactions. It is an interesting drug target that we use here to test new ideas for calculating reaction pathways of large