Rebecca C Wade

44PUBLICATIONS
119CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsBioinformatic methods developmentPharmacogenomicsStructural biology (incl. macromolecular modelling)Chemical thermodynamics and energetics
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Publications (44)

|Jun 22, 2026
Mapping the Molecular Universe: Exploring Chemical Compound Space by Multiscale High-Throughput Screening and Machine Learning.

|Oct 04, 2025
A Multiscale Simulation Approach to Compute Protein-Ligand Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics.

Abraham Muñiz-Chicharro, Gaurav K Ganotra, Rebecca C Wade

|Sep 30, 2025
Design of 2-Aminobenzothiazole Derivatives Targeting Trypanosomatid PTR1 by a Multidisciplinary Fragment Hybridization Approach.

Joanna Panecka-Hofman, Pasquale Linciano, Ina Pöhner

|Jul 15, 2025
Correction to "Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics".

Martin Reinhardt, Neil J Bruce, Daria B Kokh

|May 16, 2025
On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study.

J Teuffel, G Mukherjee, S B Han

|Nov 21, 2024
S100A1ct: A Synthetic Peptide Derived From S100A1 Protein Improves Cardiac Performance and Survival in Preclinical Heart Failure Models.

Dorothea Kehr, Julia Ritterhoff, Manuel Glaser

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Frequent Collaborators

11 joint publications

Daria B Kokh

5 joint publications

Neil J Bruce

4 joint publications

Ariane Nunes-Alves

4 joint publications

Joanna Panecka-Hofman