Publications

Authors: Jonas Gossen, Simone Albani, Anton Hanke, Benjamin P. Joseph, Cathrine Bergh, Maria Kuzikov, Elisa Costanzi, Candida Manelfi, Paola Storici, Philip Gribbon, Andrea R. Beccari, Carmine Talarico, Francesca Spyrakis, Erik Lindahl, Andrea Zaliani, Paolo Carloni, Rebecca C. Wade, Francesco Musiani, Daria B. Kokh, Giulia Rossetti

Date Published: 11th Jun 2021

Publication Type: Journal

DOI: 10.1021/acsptsci.0c00215

Citation: ACS Pharmacol. Transl. Sci. 4(3):1079-1095

Created: 29th Mar 2021 at 08:50, Last updated: 5th Mar 2024 at 21:24

Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Martin Reinhardt, Neil J. Bruce, Daria B. Kokh, Rebecca C. Wade

Date Published: 8th Jun 2021

Publication Type: Journal

DOI: 10.1021/acs.jctc.0c01312

Citation: J. Chem. Theory Comput. 17(6):3510-3524

Created: 8th Jun 2021 at 10:59, Last updated: 5th Mar 2024 at 21:24

Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Manuel Glaser, Neil J. Bruce, Sungho Bosco Han, Rebecca C. Wade

Date Published: 13th May 2021

Publication Type: Journal

DOI: 10.1021/acs.jpcb.1c00902

Citation: J. Phys. Chem. B 125(18):4654-4666

Created: 14th May 2021 at 06:07, Last updated: 5th Mar 2024 at 21:24

Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Benedict-Tilman Berger, Marta Amaral, Daria B. Kokh, Ariane Nunes-Alves, Djordje Musil, Timo Heinrich, Martin Schröder, Rebecca Neil, Jing Wang, Iva Navratilova, Joerg Bomke, Jonathan M. Elkins, Susanne Müller, Matthias Frech, Rebecca C. Wade, Stefan Knapp