E-LIB Suche - Ergebnisse für: Barros, Emilia P

1

Accounting for Solvation Correlation Effects on the Thermod..:

Barros, Emilia P. ; Ries, Benjamin ; Champion, Candide..
Journal of Chemical Information and Modeling. 63 (2023) 6 - p. 1794-1805 , 2023

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

2

Accelerating Alchemical Free Energy Prediction Using a Mult..:

Champion, Candide ; Gall, René ; Ries, Benjamin...
Journal of Chemical Information and Modeling. 63 (2023) 22 - p. 7133-7147 , 2023

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

3

Replica-Exchange Enveloping Distribution Sampling: Calculat..:

Rieder, Salomé R. ; Ries, Benjamin ; Champion, Candide...
CHIMIA. 76 (2022) 4 - p. 327 , 2022

Link: https://doi.org/10.2533/..

4

Predicting Collagen Triple Helix Stability through Additive..:

Fiala, Tomas ; Barros, Emilia P. ; Heeb, Rahel..
Angewandte Chemie International Edition. 62 (2022) 3 - p. , 2022

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

5

Predicting Collagen Triple Helix Stability through Additive..:

Fiala, Tomas ; Barros, Emilia P. ; Heeb, Rahel..
Angewandte Chemie. 135 (2022) 3 - p. , 2022

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

6

Leveraging the sampling efficiency of RE-EDS in OpenMM usin..:

Rieder, Salomé R. ; Ries, Benjamin ; Kubincová, Alžbeta...
The Journal of Chemical Physics. 157 (2022) 10 - p. , 2022

Link: https://doi.org/10.1063/..

7

Recent developments in multiscale free energy simulations:

Barros, Emilia P. ; Ries, Benjamin ; Böselt, Lennard..
Current Opinion in Structural Biology. 72 (2022) - p. 55-62 , 2022

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

8

Frame Shifts Affect the Stability of Collagen Triple Helice:

Fiala, Tomas ; Barros, Emilia P. ; Ebert, Marc-Olivier...
Journal of the American Chemical Society. 144 (2022) 40 - p. 18642-18649 , 2022

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

9

Replica-Exchange Enveloping Distribution Sampling Using Gen..:

Rieder, Salomé R. ; Ries, Benjamin ; Schaller, Kay...
Journal of Chemical Information and Modeling. 62 (2022) 12 - p. 3043-3056 , 2022

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

10

Relative free-energy calculations for scaffold hopping-type..:

Ries, Benjamin ; Normak, Karl ; Weiß, R. Gregor...
Journal of Computer-Aided Molecular Design. 36 (2022) 2 - p. 117-130 , 2022

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

11

The flexibility of ACE2 in the context of SARS-CoV-2 infect..:

Barros, Emilia P. ; Casalino, Lorenzo ; Gaieb, Zied...
Biophysical Journal. 120 (2021) 6 - p. 1072-1084 , 2021

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

12

AI-driven multiscale simulations illuminate mechanisms of S..:

Casalino, Lorenzo ; Dommer, Abigail C ; Gaieb, Zied...
The International Journal of High Performance Computing Applications. 35 (2021) 5 - p. 432-451 , 2021

Link: https://doi.org/10.1177/..

13

An integrated view of p53 dynamics, function, and reactivat..:

Demir, Özlem ; Barros, Emilia P ; Offutt, Tavina L..
Current Opinion in Structural Biology. 67 (2021) - p. 187-194 , 2021

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

14

Incorporation of sensing modalities into de novo designed f..:

Klima, Jason C. ; Doyle, Lindsey A. ; Lee, Justin Daho...
Nature Communications. 12 (2021) 1 - p. , 2021

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

15

Markov state models and NMR uncover an overlooked allosteri..:

Barros, Emilia P. ; Demir, Özlem ; Soto, Jenaro..
Chemical Science. 12 (2021) 5 - p. 1891-1900 , 2021

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