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Riniker, Sereina
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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