Related Experiment Video
Updated: Mar 30, 2026

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
Published on: May 20, 2020
Exploring the Conformational Dynamics of Alanine Dipeptide in Solution Subjected to an External Electric Field: A
Han Wang1, Christof Schütte1,2, Giovanni Ciccotti3,4
1Institute for Mathematics, Freie Universität Berlin , 14195 Berlin, Germany.
Abstract:
In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the case of a constant and of an oscillatory field. In this context, we propose a procedure to implement the temperature control, which removes the irrelevant thermal effects of the field. For the constant field different time-scales are identified in the conformational, dipole moment, and orientational dynamics. Moreover, we prove that the solvent structure only marginally changes when the external field is switched on. In the case of oscillatory field, the conformational changes are shown to be as strong as in the previous case, and nontrivial nonequilibrium circular paths in the conformation space are revealed by calculating the integrated net probability fluxes.
Related Concept Videos
Induced Electric Dipoles
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
Electric Dipoles and Dipole Moment
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...
π Electron Effects on Chemical Shift: Overview
Protein Folding
Protein Structure Is Critical to Its Biological Function
Proteins perform a wide range of biological functions such as catalyzing chemical reactions, providing...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

