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Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Abstract

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Authors: Outi M. H. Salo-Ahen, Ida Alanko, Rajendra Bhadane, Alexandre M. J. J. Bonvin, Rodrigo Vargas Honorato, Shakhawath Hossain, André H. Juffer, Aleksei Kabedev, Maija Lahtela-Kakkonen, Anders Støttrup Larsen, Eveline Lescrinier, Parthiban Marimuthu, Muhammad Usman Mirza, Ghulam Mustafa, Ariane Nunes-Alves, Tatu Pantsar, Atefeh Saadabadi, Kalaimathy Singaravelu, Michiel Vanmeert

Date Published: 2021

Publication Type: Journal

Molecular mechanisms of AMPAR modulation by auxiliary subunits

Abstract

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Author: Jan-Niklas Dohrke

Date Published: 2021

Publication Type: Master's Thesis

A function of profilin in force generation during malaria parasite motility that is independent of actin binding

Abstract (Expand)

During transmission of malaria-causing parasites from mosquito to mammal, Plasmodium sporozoites migrate at high speed within the skin to access the bloodstream and infect the liver. This unusual gliding … motility is based on retrograde flow of membrane proteins and highly dynamic actin filaments that provide short tracks for a myosin motor. Using laser tweezers and parasite mutants, we previously suggested that actin filaments form macromolecular complexes with plasma membrane-spanning adhesins to generate force during migration. Mutations in the actin-binding region of profilin, a near ubiquitous actin-binding protein, revealed that loss of actin binding also correlates with loss of force production and motility. Here, we show that different mutations in profilin, that do not affect actin binding in vitro, still generate lower force during Plasmodium sporozoite migration. Lower force generation inversely correlates with increased retrograde flow suggesting that, like in mammalian cells, the slow down of flow to generate force is the key underlying principle governing Plasmodium gliding motility.

Authors: Catherine A. Moreau, Katharina A. Quadt, Henni Piirainen, Hirdesh Kumar, Saligram P. Bhargav, Léanne Strauss, Niraj H. Tolia, Rebecca C. Wade, Joachim P. Spatz, Inari Kursula, Friedrich Frischknecht

Date Published: 2021

Publication Type: Journal

A Protocol to Use Comparative Binding Energy Analysis to Estimate Drug-Target Residence Time

Abstract

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Authors: Gaurav K. Ganotra, Ariane Nunes-Alves, Rebecca C. Wade

Date Published: 2021

Publication Type: InBook

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

Abstract

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Authors: Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade

Date Published: 2021

Publication Type: Journal

Assessing ML-database augmentation approaches for Druggability Score calculations in TRAPP-pocket

Abstract

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Author: Pierre-Vincenzo De Marinis

Date Published: 2021

Publication Type: Bachelor's Thesis

Comparison of ligand docking to the AMPAR-TARP interaction site between different isoforms

Abstract

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Author: Lena Messner

Date Published: 2021

Publication Type: Bachelor's Thesis

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