Probing Toxin Membrane Interactions with Enhanced Sampling Method

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  • Presentation type: Apresentação Oral Assíncrona /Asynchronous Oral Communications
  • Track: Molecular Dynamics
  • Keywords: mycolactone; metadynamics; membrane;

Authors:

  • 1 Department of Chemistry / University of Utah
  • 2 Department of Chemistry / College of Science / University of Utah

Probing Toxin Membrane Interactions with Enhanced Sampling Method

Gabriel Costa da Hora

Department of Chemistry / University of Utah

Abstract

Mycolactone is a cytotoxic that causes the neglected tropical skin disease Buruli ulcer.
Understanding how it navigates via membranes is essential to developing effective diagnostic assays.
We applied all-atom molecular dynamics simulations with enhanced sampling method to comprehend that.
Our results show a strong association with the membranes, especially the Endoplasmic Reticulum.
Cholesterol makes PM more rigid, increasing the height and width of the energy barrier.
Water molecules play an important role in the amphiphile permeation.

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Author

Gabriel Costa da Hora

Oi Fred,

Muito obrigado pelo elogio e pela excelente pergunta. É uma área em constante atualização devido aos avanços das técnicas experimentais. Dos trabalhos que usamos para obter as porcentagens, o principal foi do van Meer (https://www.nature.com/articles/nrm2330#Sec4). Mas tem alguns outros com valores muito próximos e também mais recentes como da Doralicia (https://www.mdpi.com/1422-0067/20/9/2167). E, claro, da disponibilidade dos parâmetros utilizados. Fizemos equilibrações de todos as membranas (misturas e puras) e comparamos com dados experimentais (área por cabeça, parâmetro de ordem, espessura, etc) para confirmar reprodutibilidade.

Forte abraço.