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352 Publications visible to you, out of a total of 352
Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

Abstract

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Authors: Marc Bianciotto, Paraskevi Gkeka, Daria B. Kokh, Rebecca C. Wade, Hervé Minoux

Date Published: 12th Oct 2021

Publication Type: Journal

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

Abstract

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Authors: Daria B. Kokh, Rebecca C. Wade

Date Published: 12th Oct 2021

Publication Type: Journal

DNA sequence-dependent positioning of the linker histone in a nucleosome: A single-pair FRET study

Abstract

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Authors: Madhura De, Mehmet Ali Öztürk, Sebastian Isbaner, Katalin Tóth, Rebecca C. Wade

Date Published: 1st Sep 2021

Publication Type: Journal

Prediction of the Drug–Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis

Abstract

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Authors: Ariane Nunes-Alves, Fabian Ormersbach, Rebecca C. Wade

Date Published: 26th Jul 2021

Publication Type: Journal

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

Abstract

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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

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

Abstract

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

Date Published: 8th Jun 2021

Publication Type: Journal

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

Abstract

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

Date Published: 13th May 2021

Publication Type: Journal

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