E-LIB Suche - Ergebnisse für: Chudyk, Ewa I.

1

QM/MM Simulations Reveal the Determinants of Carbapenemase ..:

Chudyk, Ewa I. ; Beer, Michael ; Limb, Michael A. L....
ACS Infectious Diseases. 8 (2022) 8 - p. 1521-1532 , 2022

2

An Efficient Computational Assay for β-Lactam Antibiotic Br..:

Hirvonen, Viivi H. A. ; Hammond, Katharine ; Chudyk, Ewa I....
Journal of Chemical Information and Modeling. 59 (2019) 8 - p. 3365-3369 , 2019

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

3

Using the fragment molecular orbital method to investigate ..:

Heifetz, Alexander ; Aldeghi, Matteo ; Chudyk, Ewa I....
Biochemical Society Transactions. 44 (2016) 2 - p. 574-581 , 2016

Link: https://doi.org/10.1042/..

4

Fragment Molecular Orbital Method Applied to Lead Optimizat..:

Heifetz, Alexander ; Trani, Giancarlo ; Aldeghi, Matteo...
Journal of Medicinal Chemistry. 59 (2016) 9 - p. 4352-4363 , 2016

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

5

Modeling of ribonucleic acid–ligand interactions:

Stefaniak, Filip ; Chudyk, Ewa I. ; Bodkin, Michael..
WIREs Computational Molecular Science. 5 (2015) 6 - p. 425-439 , 2015

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

6

The Fragment Molecular Orbital Method Reveals New Insight i..:

Heifetz, Alexander ; Chudyk, Ewa I. ; Gleave, Laura...
Journal of Chemical Information and Modeling. 56 (2015) 1 - p. 159-172 , 2015

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

7

QM/MM simulations as an assay for carbapenemase activity in..:

Chudyk, Ewa I. ; Limb, Michael A. L. ; Jones, Charlotte...
Chem. Commun.. 50 (2014) 94 - p. 14736-14739 , 2014

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

8

Nonempirical Energetic Analysis of Reactivity and Covalent ..:

Chudyk, Ewa I. ; Dyguda-Kazimierowicz, Edyta ; Langner, Karol M....
The Journal of Physical Chemistry B. 117 (2013) 22 - p. 6656-6666 , 2013

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

9

The Basis for Carbapenem Hydrolysis by Class A β-Lactamases..:

Fonseca, Fátima ; Chudyk, Ewa I. ; van der Kamp, Marc W....
Journal of the American Chemical Society. 134 (2012) 44 - p. 18275-18285 , 2012

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

10

QM/MM Simulations Reveal the Determinants of Carbapenemase ..:

Chudyk, Ewa I ; Beer, Michael ; Limb, Michael A. L...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9379904/. , 2022

Link: http://www.ncbi.nlm.nih...

11

QM/MM Simulations Reveal the Determinants of Carbapenemase ..:

Chudyk, Ewa I ; Beer, Michael ; Limb, Michael A L...
Chudyk , E I , Beer , M , Limb , M A L , Jones , C , Spencer , J , Van der Kamp , M W & Mulholland , A J 2022 , ' QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-lactamases ' , ACS Infectious Diseases , vol. 8 , no. 8 , pp. 1521-1532 . https://doi.org/10.1021/acsinfecdis.2c00152. , 2022

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

12

QM/MM simulations as an assay for carbapenemase activity in..:

Chudyk, Ewa I ; Limb, Michael A L ; Jones, Charlotte...
Chudyk , E I , Limb , M A L , Jones , C , Spencer , J , van der Kamp , M W & Mulholland , A J 2014 , ' QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases ' , Chemical Communications , vol. 50 , no. 94 , pp. 14736-14739 . https://doi.org/10.1039/c4cc06495j. , 2014

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

13

Absolute binding free energy calculations for molecules bin..:

Cook, Charlie ; Knegtel, Ronald ; Chudyk, Ewa.
Biophysical Journal. 122 (2023) 3 - p. 183a , 2023

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

14

A Brief Recent History of Women in Computational Chemistry ..:

McGaughey, Georgia ; Swett, Rebecca ; Swift, Sara..
Journal of Chemical Information and Modeling. 59 (2019) 5 - p. 1693-1696 , 2019

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

15

Application of a SCC-DFTB QM/MM approach to the investigati..:

Capoferri, Luigi ; Mor, Marco ; Sirirak, Jitnapa...
Journal of Molecular Modeling. 17 (2011) 9 - p. 2375-2383 , 2011

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