Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

by Daria B. Kokh, Tom Kaufmann, Tom Kaufmann, Bastian Kister, Bastian Kister, Rebecca C. Wade, Rebecca C. Wade, Rebecca C. Wade, Rebecca C. Wade
Published 2019-05-01

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

by Stefan Holderbach, Stefan Holderbach, Lukas Adam, Lukas Adam, B. Jayaram, Rebecca C. Wade, Rebecca C. Wade, Rebecca C. Wade, Goutam Mukherjee, Goutam Mukherjee
Published 2020-12-01

An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase

by Goutam Mukherjee, Prajwal P. Nandekar, Rebecca C. Wade
Published 2021-01-01

Molecular Modeling in Drug Design

by Rebecca C. Wade, Outi M. H. Salo-Ahen
Published 2019-01-01

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

by Jonathan C Fuller, Michael Martinez, Rebecca C Wade
Published 2014-01-01

Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations

by Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade
Published 2021-01-01

Structure and dynamics of the membrane-bound cytochrome P450 2C9.

by Vlad Cojocaru, Kia Balali-Mood, Mark S P Sansom, Rebecca C Wade
Published 2011-08-01

Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19

by Ghulam Mustafa, Prajwal P. Nandekar, Neil J. Bruce, Rebecca C. Wade
Published 2019-09-01

A Bittersweet Computational Journey among Glycosaminoglycans

by Giulia Paiardi, Maria Milanesi, Rebecca C. Wade, Pasqualina D’Ursi, Marco Rusnati
Published 2021-05-01

Organism-adapted specificity of the allosteric regulation of pyruvate kinase in lactic acid bacteria.

by Nadine Veith, Anna Feldman-Salit, Vlad Cojocaru, Stefan Henrich, Ursula Kummer, Rebecca C Wade
Published 2013-01-01

The interaction properties of the human Rab GTPase family--comparative analysis reveals determinants of molecular binding selectivity.

by Matthias Stein, Manohar Pilli, Sabine Bernauer, Bianca H Habermann, Marino Zerial, Rebecca C Wade
Published 2012-01-01

Human DPP III – Keap1 Interactions: A Combined Experimental And Computational study

by Mario Gundić, Antonija Tomić, Rebecca C. Wade, Mihaela Matovina, Zrinka Karačić, Saša Kazazić, Sanja Tomić
Published 2016-06-01

Impact of carbonylation on glutathione peroxidase-1 activity in human hyperglycemic endothelial cells

by Cheryl S. Sultan, Andrea Saackel, Antonia Stank, Thomas Fleming, Maria Fedorova, Ralf Hoffmann, Rebecca C. Wade, Markus Hecker, Andreas H. Wagner
Published 2018-06-01

Evolution of an intricate J-protein network driving protein disaggregation in eukaryotes

by Nadinath B Nillegoda, Antonia Stank, Duccio Malinverni, Niels Alberts, Anna Szlachcic, Alessandro Barducci, Paolo De Los Rios, Rebecca C Wade, Bernd Bukau
Published 2017-05-01

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.

by Neil J Bruce, Daniele Narzi, Daniel Trpevski, Siri C van Keulen, Anu G Nair, Ursula Röthlisberger, Rebecca C Wade, Paolo Carloni, Jeanette Hellgren Kotaleski
Published 2019-10-01

Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments.

by Ross G Douglas, Prajwal Nandekar, Julia-Elisabeth Aktories, Hirdesh Kumar, Rebekka Weber, Julia M Sattler, Mirko Singer, Simone Lepper, S Kashif Sadiq, Rebecca C Wade, Friedrich Frischknecht
Published 2018-07-01

The trypanocidal benzoxaborole AN7973 inhibits trypanosome mRNA processing.

by Daniela Begolo, Isabel M Vincent, Federica Giordani, Ina Pöhner, Michael J Witty, Timothy G Rowan, Zakaria Bengaly, Kirsten Gillingwater, Yvonne Freund, Rebecca C Wade, Michael P Barrett, Christine Clayton
Published 2018-09-01

A unique profilin-actin interface is important for malaria parasite motility.

by Catherine A Moreau, Saligram P Bhargav, Hirdesh Kumar, Katharina A Quadt, Henni Piirainen, Léanne Strauss, Jessica Kehrer, Martin Streichfuss, Joachim P Spatz, Rebecca C Wade, Inari Kursula, Friedrich Frischknecht
Published 2017-05-01

Putative second hit rare genetic variants in families with seemingly GBA-associated Parkinson’s disease

by Muhammad Aslam, Nirosiya Kandasamy, Anwar Ullah, Nagarajan Paramasivam, Mehmet Ali Öztürk, Saima Naureen, Abida Arshad, Mazhar Badshah, Kafaitullah Khan, Muhammad Wajid, Rashda Abbasi, Muhammad Ilyas, Roland Eils, Matthias Schlesner, Rebecca C. Wade, Nafees Ahmad, Jakob von Engelhardt
Published 2021-01-01

The HMGB1 protein induces a metabolic type of tumour cell death by blocking aerobic respiration

by Georg Gdynia, Sven W. Sauer, Jürgen Kopitz, Dominik Fuchs, Katarina Duglova, Thorsten Ruppert, Matthias Miller, Jens Pahl, Adelheid Cerwenka, Markus Enders, Heimo Mairbäurl, Marcin M. Kamiński, Roland Penzel, Christine Zhang, Jonathan C. Fuller, Rebecca C. Wade, Axel Benner, Jenny Chang-Claude, Hermann Brenner, Michael Hoffmeister, Hanswalter Zentgraf, Peter Schirmacher, Wilfried Roth
Published 2016-03-01