E-LIB Suche - Ergebnisse für: Tautermann, Christofer S.

1

Drug design on quantum computers:

Santagati, Raffaele ; Aspuru-Guzik, Alan ; Babbush, Ryan...
Nature Physics. , 2024

Link: https://doi.org/10.1038/..

2

Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Pertu..:

Cortes, Cristian L. ; Loipersberger, Matthias ; Parrish, Robert M....
PRX Quantum. 5 (2024) 1 - p. , 2024

Link: https://doi.org/10.1103/..

3

Estimation of Electrostatic Interaction Energies on a Trapp..:

Ollitrault, Pauline J. ; Loipersberger, Matthias ; Parrish, Robert M....
ACS Central Science. , 2024

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

4

BIreactive: Expanding the Scope of Reactivity Predictions t..:

Hermann, Markus R. ; Tautermann, Christofer S. ; Sieger, Peter..
Pharmaceuticals. 16 (2023) 1 - p. 116 , 2023

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

5

Towards holistic Compound Quality Scores: Extending ligand ..:

Tautermann, Christofer S. ; Borghardt, Jens M. ; Pfau, Roland...
Drug Discovery Today. 28 (2023) 11 - p. 103758 , 2023

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

6

Discovery of a Novel Potent and Selective HSD17B13 Inhibito..:

Thamm, Sven ; Willwacher, Marina K. ; Aspnes, Gary E....
Journal of Medicinal Chemistry. 66 (2023) 4 - p. 2832-2850 , 2023

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

7

Der (lange) Weg zu einem Quantenvorteil in der Pharmabranch:

, In: Chancen und Risiken von Quantentechnologien,

Streif, Michael ; Degroote, Matthias ; Kyoseva, Elica... - p. 157-165 , 2022

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

8

BRD4: quantum mechanical protein–ligand binding free energi..:

Gundelach, Lennart ; Fox, Thomas ; Tautermann, Christofer S..
Physical Chemistry Chemical Physics. 24 (2022) 41 - p. 25240-25249 , 2022

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

9

Reliably assessing the electronic structure of cytochrome P..:

Goings, Joshua J. ; White, Alec ; Lee, Joonho...
Proceedings of the National Academy of Sciences. 119 (2022) 38 - p. , 2022

Link: https://doi.org/10.1073/..

10

Efficient quantum computation of molecular forces and other..:

O'Brien, Thomas E. ; Streif, Michael ; Rubin, Nicholas C....
Physical Review Research. 4 (2022) 4 - p. , 2022

Link: https://doi.org/10.1103/..

11

Protein–ligand free energies of binding from full-protein D..:

Gundelach, Lennart ; Fox, Thomas ; Tautermann, Christofer S..
Physical Chemistry Chemical Physics. 23 (2021) 15 - p. 9381-9393 , 2021

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

12

Covalent inhibitor reactivity prediction by the electrophil..:

Hermann, Markus R. ; Pautsch, Alexander ; Grundl, Marc A...
Journal of Computer-Aided Molecular Design. 35 (2020) 4 - p. 531-539 , 2020

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

13

BIreactive: A Machine-Learning Model to Estimate Covalent W..:

Palazzesi, Ferruccio ; Hermann, Markus R. ; Grundl, Marc A....
Journal of Chemical Information and Modeling. 60 (2020) 6 - p. 2915-2923 , 2020

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

14

Second M3 muscarinic receptor binding site contributes to b..:

Kistemaker, Loes E.M. ; Elzinga, Carolina R.S. ; Tautermann, Christofer S....
British Journal of Pharmacology. 176 (2019) 16 - p. 2864-2876 , 2019

Link: https://doi.org/10.1111/..

15

A Fast Ab Initio Predictor Tool for Covalent Reactivity Est..:

Palazzesi, Ferruccio ; Grundl, Marc A. ; Pautsch, Alexander..
Journal of Chemical Information and Modeling. 59 (2019) 8 - p. 3565-3571 , 2019

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