E-LIB Suche - Ergebnisse für: Badaoui, Magd

1

Investigating the Unbinding of Muscarinic Antagonists from ..:

Buigues, Pedro J. ; Gehrke, Sascha ; Badaoui, Magd...
Journal of Chemical Theory and Computation. 19 (2023) 15 - p. 5260-5272 , 2023

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

2

Combined Free-Energy Calculation and Machine Learning Metho..:

Badaoui, Magd ; Buigues, Pedro J. ; Berta, Dénes...
Journal of Chemical Theory and Computation. 18 (2022) 4 - p. 2543-2555 , 2022

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

3

Modelling the active SARS-CoV-2 helicase complex as a basis..:

Berta, Dénes ; Badaoui, Magd ; Martino, Sam Alexander...
Chemical Science. 12 (2021) 40 - p. 13492-13505 , 2021

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

4

Cations in motion: QM/MM studies of the dynamic and electro..:

Berta, Dénes ; Buigues, Pedro J ; Badaoui, Magd.
Current Opinion in Structural Biology. 61 (2020) - p. 198-206 , 2020

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

5

The structural basis for Z α1-antitrypsin polymerization in..:

Faull, Sarah V. ; Elliston, Emma L. K. ; Gooptu, Bibek...
Science Advances. 6 (2020) 43 - p. , 2020

Link: https://doi.org/10.1126/..

6

Structural basis of second-generation HIV integrase inhibit..:

Cook, Nicola J. ; Li, Wen ; Berta, Dénes...
Science. 367 (2020) 6479 - p. 806-810 , 2020

Link: https://doi.org/10.1126/..

7

Lanthanides compete with calcium for binding to cadherins a..:

Brayshaw, Lewis L ; Smith, Rosanna C G ; Badaoui, Magd..
Metallomics. 11 (2019) 5 - p. 914-924 , 2019

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

8

Calculating Kinetic Rates and Membrane Permeability from Bi..:

Badaoui, Magd ; Kells, Adam ; Molteni, Carla...
The Journal of Physical Chemistry B. 122 (2018) 49 - p. 11571-11578 , 2018

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

9

Investigating the Unbinding of Muscarinic Antagonists from ..:

Buigues, Pedro J ; Gehrke, Sascha ; Badaoui, Magd...
info:eu-repo/semantics/altIdentifier/wos/WOS:001032168500001. , 2023

Link: https://hdl.handle.net/1..

10

Investigating the Unbinding of Muscarinic Antagonists from ..:

Buigues, Pedro J ; Gehrke, Sascha ; Badaoui, Magd...
https://discovery.ucl.ac.uk/id/eprint/10173698/1/acs.jctc.3c00023.pdf. , 2023

Link: https://discovery.ucl.ac..

11

Combined Free-Energy Calculation and Machine Learning Metho..:

Badaoui, Magd ; Buigues, Pedro J ; Berta, Dénes...
Badaoui , M , Buigues , P J , Berta , D , Mandana , G M , Gu , H , Földes , T , Dickson , C J , Hornak , V , Kato , M , Molteni , C , Parsons , S & Rosta , E 2022 , ' Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics ' , Journal of Chemical Theory and Computation , vol. 18 , no. 4 , pp. 2543-2555 . https://doi.org/10.1021/acs.jctc.1c00924. , 2022

Link: https://kclpure.kcl.ac.u..

12

Combined Free-Energy Calculation and Machine Learning Metho..:

Badaoui, Magd ; Buigues, Pedro ; Berta, Denes...
https://eprints.lincoln.ac.uk/id/eprint/49062/2/Supporting_Information_JCTC_final.pdf. , 2022

Link: https://eprints.lincoln...

13

Combined Free-Energy Calculation and Machine Learning Metho..:

Badaoui, Magd ; Buigues, Pedro J ; Berta, Dénes...
https://discovery.ucl.ac.uk/id/eprint/10146650/1/manuscript_final_JCTC_up.pdf. , 2022

Link: https://discovery.ucl.ac..

14

Combined Free-Energy Calculation and Machine Learning Metho..:

Badaoui, Magd ; Buigues, Pedro J ; Berta, Dénes...
https://kclpure.kcl.ac.uk/portal/en/publications/b96e7187-e329-4e0a-b993-472711317100. , 2022

Link: https://kclpure.kcl.ac.u..

15

Modelling the Active SARS-CoV-2 Helicase Complex as a Basis..:

Berta, Dénes ; Badaoui, Magd ; Martino, Sam Alexander...
https://discovery.dundee.ac.uk/en/publications/baefeed5-8df5-474b-85f5-7afbc30a1e9d. , 2021

Link: https://discovery.dundee..