Effect of ethanol on Munc13-1 C1 in Membrane: A Molecular Dynamics Simulation Study.

Published in: Alcoholism, clinical and experimental research (2020)

EtOH forms hydrogen bonds with Glu-582. While occupancy of the EtOH molecules at the vicinity (4Å) of Glu-582 is 34.4%, the occupancy in the E582A mutant is 26.5% of the simulation time. In addition, the amount of PS in the membrane influences the conformational stability of the C1 domain and interactions in the ternary complex. This study is important in providing the structural basis of EtOH's effects on synaptic plasticity.

Keyphrases

molecular dynamics
structural basis
density functional theory
molecular dynamics simulations
visible light
transition metal