Energetic and flexibility properties captured by long molecular dynamics simulations of a membrane-embedded pMHCII

Energetic and flexibility properties captured by long molecular dynamics simulations of a membrane-embedded pMHCII–TCR complex

Published:2016 Issue:4 Volume:12 Page:1350-1366
ISSN:1742-206X
Container-title:Molecular BioSystems
language:en
Short-container-title:Mol. BioSyst.

Author:

Bello Martiniano¹²³⁴⁵,Correa-Basurto José¹²³⁴⁵

Affiliation:

1. Laboratorio de Modelado Molecular

2. Bioinformática y Diseño de Fármacos de la Escuela Superior de Medicina

3. Instituto Politécnico Nacional

4. Mexico City

5. Mexico

Abstract

We performed three independent 300 ns-long UMDSs of pMHCII–TCR complexes to explore the structural and energetic properties of the recognition of pMHCII by the TCR. The results provide insight into the rocking motion of the TCR onto pMHCII and evidence of new electrostatic interactions.

Publisher

Royal Society of Chemistry (RSC)

Subject

Molecular Biology,Biotechnology

Link

http://pubs.rsc.org/en/content/articlepdf/2016/MB/C6MB00058D

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