Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide

Journal of Computational Chemistry
Gleb Y SolomentsevDamian A Mooney

Abstract

Non-equilibrium molecular dynamics simulations of a solvated 21-residue polyalanine (A21) peptide, featuring a high propensity for helix formation, have been performed at 300 K and 1 bar in the presence of external electromagnetic (e/m) fields in the microwave region (2.45 GHz) and an r.m.s. electric field intensity range of 0.01-0.05 V/Å. To investigate how the field presence affects transitions between the conformational states of a protein, we report 16 independent 40 ns-trajectories of A21 starting from both extended and fully folded states. We observe folding-behavior of the peptide consistent with prior simulation and experimental studies. The peptide displays a natural tendency to form stable elements of secondary structure which are stabilized by tertiary interactions with proximate regions of the peptide. Consistent with our earlier work, the presence of external e/m fields disrupts this behavior, involving a mechanism of localized dipolar alignment which serves to enhance intra-protein perturbations in hydrogen bonds (English, et al., J. Chem. Phys. 2010, 133, 091105), leading to more frequent transitions between shorter-lifetime states.

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Citations

Jul 10, 2014·Electromagnetic Biology and Medicine·Loukas G AstrakasMargaret Tzaphlidou
Mar 5, 2016·The Journal of Chemical Physics·Nevena TodorovaIrene Yarovsky
Apr 24, 2015·Physical Chemistry Chemical Physics : PCCP·Niall J English, Conor J Waldron
Dec 8, 2017·Cell Stress & Chaperones·Hui-Yong LianPeng Cai
Jan 25, 2020·Journal of Molecular Graphics & Modelling·S MuscatA Danani
Jun 25, 2021·Chemical Science·Anna SinelnikovaCarl Caleman
Feb 19, 2016·Journal of Chemical Theory and Computation·Han Wang, Christof Schütte
Nov 10, 2018·The Journal of Physical Chemistry. B·Yulian GavrilovYaakov Levy
Sep 28, 2021·Biochemistry·Anastasia KraskovPeter Hildebrandt

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