Filter and export

Publications

What is a Publication?
354 Publications visible to you, out of a total of 354
Impact of carbonylation on glutathione peroxidase-1 activity in human hyperglycemic endothelial cells

Abstract

Not specified

Authors: Cheryl S. Sultan, Andrea Saackel, Antonia Stank, Thomas Fleming, Maria Fedorova, Ralf Hoffmann, Rebecca C. Wade, Markus Hecker, Andreas H. Wagner

Date Published: 1st Jun 2018

Publication Type: Journal

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations

Abstract

Not specified

Authors: Daria B. Kokh, Marta Amaral, Joerg Bomke, Ulrich Grädler, Djordje Musil, Hans-Peter Buchstaller, Matthias K. Dreyer, Matthias Frech, Maryse Lowinski, Francois Vallee, Marc Bianciotto, Alexey Rak, Rebecca C. Wade

Date Published: 24th May 2018

Publication Type: Journal

Dependence of Chromatosome Structure on Linker Histone Sequence and Posttranslational Modification

Abstract

Not specified

Authors: Mehmet Ali Öztürk, Vlad Cojocaru, Rebecca C. Wade

Date Published: 1st May 2018

Publication Type: Journal

New approaches for computing ligand–receptor binding kinetics

Abstract

Not specified

Authors: Neil J Bruce, Gaurav K Ganotra, Daria B Kokh, S Kashif Sadiq, Rebecca C Wade

Date Published: 1st Apr 2018

Publication Type: Journal

Computing Protein-Ligand Binding Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics Simulations

Abstract

Not specified

Authors: S Kashif Sadiq, Rebecca C Wade

Date Published: 2018

Publication Type: Journal

Protein conformational flexibility modulates kinetics and thermodynamics of drug binding

Abstract (Expand)

Structure-based drug design has often been restricted by the rather static picture of protein–ligand complexes presented by crystal structures, despite the widely accepted importance of protein flexibility …y in biomolecular recognition. Here we report a detailed experimental and computational study of the drug target, human heat shock protein 90, to explore the contribution of protein dynamics to the binding thermodynamics and kinetics of drug-like compounds. We observe that their binding properties depend on whether the protein has a loop or a helical conformation in the binding site of the ligand-bound state. Compounds bound to the helical conformation display slow association and dissociation rates, high-affinity and high cellular efficacy, and predominantly entropically driven binding. An important entropic contribution comes from the greater flexibility of the helical relative to the loop conformation in the ligand-bound state. This unusual mechanism suggests increasing target flexibility in the bound state by ligand design as a new strategy for drug discovery.

Authors: M. Amaral, D. B. Kokh, J. Bomke, A. Wegener, H. P. Buchstaller, H. M. Eggenweiler, P. Matias, C. Sirrenberg, R. C. Wade, M. Frech

Date Published: 1st Dec 2017

Publication Type: Journal

Comparative mapping of on-targets and off-targets for the discovery of anti-trypanosomatid folate pathway inhibitors

Abstract

Not specified

Authors: Joanna Panecka-Hofman, Ina Pöhner, Francesca Spyrakis, Talia Zeppelin, Flavio Di Pisa, Lucia Dello Iacono, Alessio Bonucci, Antonio Quotadamo, Alberto Venturelli, Stefano Mangani, Maria Paola Costi, Rebecca C. Wade

Date Published: 1st Dec 2017

Publication Type: Journal

Powered by
 (v.1.16.0)
About HITS Publication SEEK | About HITS-Publication-SEEK | Funding and Programmes | Credits
Copyright © 2008 - 2024 The University of Manchester and HITS gGmbH