E-LIB Suche - Ergebnisse für: Wieder, Marcus

1

Insights and Challenges in Correcting Force Field Based Sol..:

Karwounopoulos, Johannes ; Wu, Zhiyi ; Tkaczyk, Sara...
The Journal of Physical Chemistry B. 128 (2024) 28 - p. 6693-6703 , 2024

Link: https://doi.org/10.1021/..

2

Protex—A Python utility for proton exchange in molecular dy..:

Joerg, Florian ; Wieder, Marcus ; Schröder, Christian
Frontiers in Chemistry. 11 (2023) - p. , 2023

Link: https://doi.org/10.3389/..

3

Calculations of Absolute Solvation Free Energies with Trans..:

Karwounopoulos, Johannes ; Kaupang, Åsmund ; Wieder, Marcus.
Journal of Chemical Theory and Computation. 19 (2023) 17 - p. 5988-5998 , 2023

Link: https://doi.org/10.1021/..

4

Improving Small Molecule pKa Prediction Using Transfer Lear..:

Mayr, Fritz ; Wieder, Marcus ; Wieder, Oliver.
Frontiers in Chemistry. 10 (2022) - p. , 2022

Link: https://doi.org/10.3389/..

5

Alchemical free energy simulations without speed limits. A ..:

Wieder, Marcus ; Fleck, Markus ; Braunsfeld, Benedict.
Journal of Computational Chemistry. 43 (2022) 17 - p. 1151-1160 , 2022

Link: https://doi.org/10.1002/..

6

POLθ processes ssDNA gaps and promotes replication fork pro..:

Schrempf, Anna ; Bernardo, Sara ; Arasa Verge, Emili A....
Cell Reports. 41 (2022) 9 - p. 111716 , 2022

Link: https://doi.org/10.1016/..

7

Relative binding free energy calculations with transformato..:

Karwounopoulos, Johannes ; Wieder, Marcus ; Boresch, Stefan
Frontiers in Molecular Biosciences. 9 (2022) - p. , 2022

Link: https://doi.org/10.3389/..

8

Improved Lipophilicity and Aqueous Solubility Prediction wi..:

Wieder, Oliver ; Kuenemann, Mélaine ; Wieder, Marcus...
Molecules. 26 (2021) 20 - p. 6185 , 2021

Link: https://doi.org/10.3390/..

9

Dummy Atoms in Alchemical Free Energy Calculations:

Fleck, Markus ; Wieder, Marcus ; Boresch, Stefan
Journal of Chemical Theory and Computation. 17 (2021) 7 - p. 4403-4419 , 2021

Link: https://doi.org/10.1021/..

10

Synthesis and dopamine receptor binding of dihydrexidine an..:

da Silva, Suzane Rosa ; Kalaba, Predrag ; Fabišiková, Anna...
Amino Acids. 54 (2021) 1 - p. 85-98 , 2021

Link: https://doi.org/10.1007/..

11

Fitting quantum machine learning potentials to experimental..:

Wieder, Marcus ; Fass, Josh ; Chodera, John D.
Chemical Science. 12 (2021) 34 - p. 11364-11381 , 2021

Link: https://doi.org/10.1039/..

12

Computational Identification of Novel Kir6 Channel Inhibito..:

Chen, Xingyu ; Garon, Arthur ; Wieder, Marcus...
Frontiers in Pharmacology. 10 (2019) - p. , 2019

Link: https://doi.org/10.3389/..

13

Structure–Activity Relationships of Novel Thiazole-Based Mo..:

Kalaba, Predrag ; Ilić, Marija ; Aher, Nilima Y....
Journal of Medicinal Chemistry. 63 (2019) 1 - p. 391-417 , 2019

Link: https://doi.org/10.1021/..

14

Discovery of Potent Inhibitors for the Large Neutral Amino ..:

Singh, Natesh ; Scalise, Mariafrancesca ; Galluccio, Michele...
International Journal of Molecular Sciences. 20 (2018) 1 - p. 27 , 2018

Link: https://doi.org/10.3390/..

15

SAR-Guided Scoring Function and Mutational Validation Revea..:

Siebert, David C. B. ; Wieder, Marcus ; Schlener, Lydia...
Journal of Chemical Information and Modeling. 58 (2018) 8 - p. 1682-1696 , 2018

Link: https://doi.org/10.1021/..