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List of works by Rebecca Wade

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Comparative binding energy analysis of haloalkane dehalogenase substrates: modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations.

scientific article published on May 2003
Ligand-based discovery of N-(1,3-dioxo-1H,3H-benzo[de]isochromen-5-yl)-carboxamide and sulfonamide derivatives as thymidylate synthase A inhibitors

scientific article
Molecular Modeling in Drug Design

scientific article published on 17 January 2019
TRAJAN: a tool for analyzing trajectories from molecular simulations

scientific article published in June 1996
Comparative mapping of on-targets and off-targets for the discovery of anti-trypanosomatid folate pathway inhibitors

scientific article published on 19 September 2017
Elusive recognition determinants for ubiquitination

scientific article
Identification of an Electrostatic Ruler Motif for Sequence-Specific Binding of Collagenase to Collagen

scientific article published in June 2016
Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19

scientific article published on 04 September 2019
Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

scientific article published on 30 October 2019
KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding

scientific article published on 20 August 2019
Foreword Preface to the JMR Special Issue on ‘Dynamic Aspects of Molecular Recognition’

article published in 2010
Modeling three-dimensional structure and electrostatics of alkali-stable cyclomaltodextrin glucanotransferase

article
On calculation of the electrostatic potential of a phosphatidylinositol phosphate-containing phosphatidylcholine lipid membrane accounting for membrane dynamics

scientific article
Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties

scientific article
An Efficient Low Storage and Memory Treatment of Gridded Interaction Fields for Simulations of Macromolecular Association

scientific article published on 27 July 2016
Putative second hit rare genetic variants in families with seemingly GBA-associated Parkinson's disease

scientific article published on 05 January 2021
Myotubularin-related protein 7 activates peroxisome proliferator-activated receptor-gamma

scientific article published on 10 June 2020
Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

scientific article published on 08 September 2021
Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations.

scientific article
G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations

scientific article published on 08 September 2021
Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows

scientific article published on 06 July 2022
A multiscale approach to simulating the conformational properties of unbound multi-C₂H₂ zinc finger proteins

scientific article
Theory and simulation: pushing the limits

Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations

scientific article published on 05 November 2021
Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics

scientific article published on 30 March 2021

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