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Riniker, Sereina
289
results:
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Online (289)
Mediatypes
Articles (Online) (135)
Bookchapter (Online) (1)
OpenAccess-fulltext (152)
Thesis (Online) (1)
Languages
english (242)
german (5)
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1
Cover Feature: Experimental and Theoretical Studies on the ..:
Cotter, Etienne
;
Pultar, Felix
;
Riniker, Sereina
.
Chemistry – A European Journal. 30 (2024) 14 - p. , 2024
Link:
https://doi.org/10.1002/..
?
2
Experimental and Theoretical Studies on the Reactions of Al..:
Cotter, Etienne
;
Pultar, Felix
;
Riniker, Sereina
.
Chemistry – A European Journal. 30 (2024) 14 - p. , 2024
Link:
https://doi.org/10.1002/..
?
3
lwreg: A Lightweight System for Chemical Registration and D..:
Landrum, Gregory A.
;
Braun, Jessica
;
Katzberger, Paul
..
Journal of Chemical Information and Modeling. , 2024
Link:
https://doi.org/10.1021/..
?
4
Probing the Stability of a β-Hairpin Scaffold after Desolva..:
Benzenberg, Lukas R.
;
Katzberger, Paul
;
Wu, Ri
...
The Journal of Physical Chemistry Letters. 15 (2024) 19 - p. 5041-5046 , 2024
Link:
https://doi.org/10.1021/..
?
5
A general graph neural network based implicit solvation mod..:
Katzberger, Paul
;
Riniker, Sereina
Chemical Science. 15 (2024) 28 - p. 10794-10802 , 2024
Link:
https://doi.org/10.1039/..
?
6
Multistate Method to Efficiently Account for Tautomerism an..:
Champion, Candide
;
Hünenberger, Philippe H.
;
Riniker, Sereina
Journal of Chemical Theory and Computation. 20 (2024) 10 - p. 4350-4362 , 2024
Link:
https://doi.org/10.1021/..
?
7
Unraveling motion in proteins by combining NMR relaxometry ..:
Champion, Candide
;
Lehner, Marc
;
Smith, Albert A.
...
The Journal of Chemical Physics. 160 (2024) 10 - p. , 2024
Link:
https://doi.org/10.1063/..
?
8
Exploring protein–ligand binding affinity prediction with e..:
Isert, Clemens
;
Atz, Kenneth
;
Riniker, Sereina
.
RSC Advances. 14 (2024) 7 - p. 4492-4502 , 2024
Link:
https://doi.org/10.1039/..
?
9
Combining IC50 or Ki Values from Different Sources Is a Sou..:
Landrum, Gregory A.
;
Riniker, Sereina
Journal of Chemical Information and Modeling. 64 (2024) 5 - p. 1560-1567 , 2024
Link:
https://doi.org/10.1021/..
?
10
Determining the gas-phase structures of α-helical peptides ..:
Wu, Ri
;
Metternich, Jonas B.
;
Kamenik, Anna S.
...
Nature Communications. 14 (2023) 1 - p. , 2023
Link:
https://doi.org/10.1038/..
?
11
SIMPD: an algorithm for generating simulated time splits fo..:
Landrum, Gregory A.
;
Beckers, Maximilian
;
Lanini, Jessica
...
Journal of Cheminformatics. 15 (2023) 1 - p. , 2023
Link:
https://doi.org/10.1186/..
?
12
Improving the IR spectra alignment algorithm with spectra d..:
Böselt, Lennard
;
Aerts, Roy
;
Herrebout, Wouter
.
Physical Chemistry Chemical Physics. 25 (2023) 3 - p. 2063-2074 , 2023
Link:
https://doi.org/10.1039/..
?
13
DASH: Dynamic Attention-Based Substructure Hierarchy for Pa..:
Lehner, Marc T.
;
Katzberger, Paul
;
Maeder, Niels
...
Journal of Chemical Information and Modeling. 63 (2023) 19 - p. 6014-6028 , 2023
Link:
https://doi.org/10.1021/..
?
14
Implicit solvent approach based on generalized Born and tra..:
Katzberger, Paul
;
Riniker, Sereina
The Journal of Chemical Physics. 158 (2023) 20 - p. , 2023
Link:
https://doi.org/10.1063/..
?
15
Regularized by Physics: Graph Neural Network Parametrized P..:
Thürlemann, Moritz
;
Böselt, Lennard
;
Riniker, Sereina
Journal of Chemical Theory and Computation. 19 (2023) 2 - p. 562-579 , 2023
Link:
https://doi.org/10.1021/..
1-15