Christoph R Jacob
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Explore the profile of Christoph R Jacob including associated specialties, affiliations and a list of published articles.
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77
Citations
336
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Recent Articles
1.
Vornweg J, Jacob C
J Phys Chem B
. 2024 Nov;
128(47):11597-11606.
PMID: 39550698
Quantum-chemical fragmentation methods offer an attractive approach for the accurate calculation of protein-ligand interaction energies. While the molecular fractionation with conjugate caps (MFCC) scheme offers a rather straightforward approach for...
2.
Kaspar F, Eilert L, Staar S, Oung S, Wolter M, Ganskow C, et al.
Angew Chem Int Ed Engl
. 2024 Oct;
63(46):e202412597.
PMID: 39359010
Although ethers are common in secondary natural products, they are an underrepresented functional group in primary metabolism. As such, there are comparably few enzymes capable of constructing ether bonds in...
3.
Focke K, De Santis M, Wolter M, Martinez B J, Vallet V, Pereira Gomes A, et al.
J Chem Phys
. 2024 Apr;
160(16).
PMID: 38686818
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that go beyond simple quantities, such...
4.
Westarp S, Brandt F, Neumair L, Betz C, Dagane A, Kemper S, et al.
Nat Commun
. 2024 Apr;
15(1):3625.
PMID: 38684649
Modern, highly evolved nucleoside-processing enzymes are known to exhibit perfect regioselectivity over the glycosylation of purine nucleobases at N9. We herein report an exception to this paradigm. Wild-type nucleoside phosphorylases...
5.
Focke K, Jacob C
J Phys Chem A
. 2023 Oct;
127(43):9139-9148.
PMID: 37871170
While CCSD(T) is often considered the "gold standard" of computational chemistry, the scaling of its computational cost as N limits its applicability for large and complex molecular systems. In this...
6.
Bruggemann J, Chekmeneva M, Wolter M, Jacob C
J Phys Chem Lett
. 2023 Oct;
14(41):9257-9264.
PMID: 37812580
Two-dimensional infrared (2D-IR) spectroscopy is a powerful experimental method for probing the structure and dynamics of proteins in aqueous solution. So far, most experimental studies have focused on the amide...
7.
Brandt F, Jacob C
Phys Chem Chem Phys
. 2023 Jul;
25(30):20183-20188.
PMID: 37489261
The construction of a suitable QM region is the most crucial step in setting up hybrid quantum mechanics/molecular mechanics (QM/MM) simulations for enzymatic reactions. The QM region should ideally include...
8.
Brandt F, Jacob C
Phys Chem Chem Phys
. 2023 May;
25(20):14484-14495.
PMID: 37190855
The setup of QM/MM calculations is not trivial since many decisions have to be made by the simulation scientist to achieve reasonable and consistent results. The main challenge to be...
9.
Vornweg J, Wolter M, Jacob C
J Comput Chem
. 2023 May;
44(18):1634-1644.
PMID: 37171574
The Molecular Fractionation with Conjugate Caps (MFCC) method is a popular fragmentation method for the quantum-chemical treatment of proteins. However, it does not account for interactions between the amino acid...
10.
Kaspar F, Brandt F, Westarp S, Eilert L, Kemper S, Kurreck A, et al.
Angew Chem Int Ed Engl
. 2023 Jan;
62(20):e202218492.
PMID: 36655928
Biocatalytic nucleoside (trans-)glycosylations catalyzed by nucleoside phosphorylases have evolved into a practical and convenient approach to the preparation of modified nucleosides, which are important pharmaceuticals for the treatment of various...