Mixed Quantum-Classical Methods for Molecular Simulations of Biochemical Reactions With Microwave Fields: The Case Study of Myoglobin

Abstract

Contradictory data in the huge literature on microwaves bio-effects may result from a poor understanding of the mechanisms of interaction between microwaves and biological systems. Molecular simulations of biochemical processes seem to be a promising tool to comprehend microwave induced bio-effects. Molecular simulations of classical and quantum events involved in relevant biochemical processes enable to follow the dynamic evolution of a biochemical reaction in the presence of microwave fields. In this paper, the action of a microwave signal (1 GHz) on the covalent binding process of a ligand (carbon monoxide) to a protein (myoglobin) has been studied. Our results indicate that microwave fields, with intensities much below the atomic/molecular electric interactions, cannot affect such biochemical process.

Modeling of Chemical Reactions in Micelle: Water-Mediated Keto–Enol Interconversion As a Case Study

“…Finally, we also decided to evaluate possible effects induced by high exogenous electric field on the system, hence introducing an uniform E field of 10 6 V/m acting on all atoms in the simulation box, as explained in ref 61. Therefore, all of the above computational procedures were repeated using the MD simulation in the presence of an applied electric field.…”

Non-thermal effects of microwave in sodium chloride aqueous solution: Insights from molecular dynamics simulations

“…The MD simulation is based on the time-dependent numerical solution of the Newton Equation Law, and permits one to calculate the atomic and molecular motions of the entire system [12]:…”

“…Meanwhile, the origin and nature of non-thermal effects of electromagnetic radiation on biological systems are a topic of much current topical debate. Due to the difficulty of observing microwave non-thermal effect in ambient laboratory conditions is well documented [12], and furthermore previous work determining the microwave non-thermal effect with respect to the interaction between microwave and materials show contradicting results.…”

Evaluation of Protein Electrostatic Potential from Molecular Dynamics Simulations in the Presence of Exogenous Electric Fields: The Case Study of Myoglobin

“…It is well known that intense electric fields can profoundly affect the physical properties and reactivity of dissolved molecules and, based on experimental results, they have been proven to play an essential role in proteins behavior, including folding, molecular recognition, and catalytic functions [14,15]. Recently, MD technique has been suggested as the best approach for shedding light on the different hypotheses on the interaction between electromagnetic fields and biological targets [16,17], for which a complete theoretical investigation is still lacking.In particular fully atomistic simulations have proven to be a valuable methodology: to study the effect of microwaves on enzymes in solution [18,19], to investigate the action of pulsed electric fields on biochemical reactions in confined environments with outcomes confirmed by the experimental data [20] and to provide insight in the dynamic behavior of small peptides dispersed in water solutions, under the influences of external electric fields such as those exerted by biomedical sensors and/or field-effect transistors [21].…”

“…Given this scenario, the approach proposed in [12] has been modified in [19] and in [22] to take into account the presence of an exogenous electromagnetic field.…”