Protein folding and unfolding under the effect of exogenous perturbations remains a topic great interest, further enhanced by recent technological developments in field signal generation that allow use intense ultrashort electric pulses to directly interact at microscopic level with biological matter. In this paper, we show results from molecular dynamics (MD) simulations single myoglobin molecule water exposed pulsed static fields, ranging 10(8) 10(9) V/m, compared data unexposed...

The understanding of possible nonthermal bio-effects has been an open question during the last five decades. In this paper, authors present a critical literature review models interaction mechanisms, together with overview all publications finding positive results for in vitro and vivo studies. systematic approach consisted pooling studies on basis endpoints biological systems, to identify specific plausible targets action electromagnetic fields related pathways. Such classification opens...

Abstract Intense pulsed electric fields are known to act at the cell membrane level and already being exploited in biomedical biotechnological applications. However, it is not clear if pulses within biomedically-attainable parameters could directly influence intra-cellular components such as cytoskeletal proteins. If so, a molecular mechanism of action be uncovered for therapeutic applications fields. To help clarify this question, we first identified that tubulin heterodimer natural...

Water self-diffusion and the dipolar response of selectivity filter within human aquaporin 4 have been studied using molecular dynamics (MD) simulations in absence presence pulses external static alternating electric fields. The were approximately 50 100 ns duration 0.0065 V/Å (r.m.s.) intensity either or else 2.45 GHz frequency applied both along perpendicular to channels. In addition, relaxation aquaporin, water gating following cessation impulses was studied. previous work it determined...

Non-equilibrium molecular dynamics simulations of liquid water have been performed at 298 K in the presence external time-varying electric fields, approximating a square wave, varying peak intensity (0.005–0.1 V/Å) microwave to far-infrared frequency range (20–500 GHz). Significant non-thermal field effects were noted terms dipolar response and acceleration hydrogen-bond kinetics. The coupling between total dipole moment has investigated autocorrelation functions (ACFs) both average...

In this paper we present a computational approach, based on <italic>NVT</italic> molecular dynamics trajectories, that allows the direct evaluation of protein partial volume.

This paper investigated polarization properties of water molecules in close proximity to an ionic charge the presence external electric fields by using approach based on simulations at atomic level. We chose sodium and chloride ions as examples dilute solutions used molecular dynamics systematically investigate influence static field structural, dipolar, near charged ions. Results showed that a threshold higher than 10 8 V/m is needed affect increase mean dipole moment ion. A similar holds...

Electric fields can be a powerful tool to interact with enzymes or proteins, an intriguing perspective allow protein manipulation. Recently, researchers have focused the interest on intracellular enzyme modifications triggered by application of nanosecond pulsed electric fields. These findings were also supported theoretical predictions from molecular dynamics simulations focussing significant variations in secondary structures. In this work, study utilizing is proposed explore effects high...

In this paper we present a general theoretical–computational approach to model the protein unfolding thermodynamics response intense electric fields.

Human aquaporin 4 has been studied using molecular dynamics (MD) simulations in the absence and presence of pulses external static electric fields. The were 10 ns duration 0.012-0.065 V/Å intensity acting along both directions perpendicular to pores. Water permeability dipolar response all residues interest (including selectivity filter) within pores have studied. Results showed decreased levels water osmotic channels during orthogonally-oriented field impulses, although care must be taken...

Human aquaporin 4 has been studied using non-equilibrium molecular dynamics simulations in the absence and presence of pulses external electric fields. The were 100 ns duration 0.005–0.015 V/Å intensity acting along pores’ axes. Water diffusivity dipolar response various residues interest within pores have studied. Results show relatively little change levels water permeability per se channels during axially oriented field impulses, although care must be taken with regard to statistical...

Water has many intriguing and anomalous physical properties that have puzzled titillated the scientific community for centuries, perhaps none more so than proposition water may retain some (permanent) "memory" of conditions (e.g., dilution) or electric fields to which it been subject. Here, we performed non-equilibrium molecular dynamics simulations liquid in external electric-field nanosecond pulses, at 260-310 K, gauged significant non-thermal field effects terms dipolar response. Response...

Electroporation characterization is a topic of intensive interest probed by extensive ongoing research efforts. Usually, these studies are carried out on lipid-bilayer electroporation. Surprisingly, the possibility water-channel electropore formation across transmembrane proteins themselves, particularly in view such promising application, has not yet been elucidated. The present work examines geometrical and kinetic aspects electropores their stability protein milieux (as opposed through...

The effect of a zwitterionic micelle environment on the efficiency keto–enol interconversion 2-phenylacetylthiophene has been investigated by means joint application experimental and theoretical/computational approaches. Results have revealed reduction reaction rate constant if compared with bulk water essentially because different solvation conditions experienced reactant species, including molecules, in environment. slight inhibiting due to static electric field also theoretically presented.

Abstract The analytical and numerical design, implementation, experimental validation of a new grounded closed coplanar waveguide for wide-band electromagnetic exposures cells their optical detection in real-time is reported. realized device fulfills high-quality requirements novel bioelectromagnetic experiments, involving elevated temporal spatial resolutions. Excellent performances terms matching bandwidth (less than −10 dB up to at least 3 GHz), emission (below 1 × 10 −6 W/m 2 )...

Electroporation is a matter of intensive ongoing research interest, and much-neglected topic in trans-membrane proteins, particularly view such promising potential applications medicine biotechnology.

Electroporation is a well-established technique used to stimulate cells, enhancing membrane permeability by inducing reversible pores. In the absence of experimental observation dynamics pore creation, molecular studies provide molecular-level evidence that electric field promotes formation. Although single steps in formation process are well assessed, kinetic model representing mathematical description electroporation process, lacking. present work we studied basis providing rationale for...

A review of molecular models explaining the basic mechanism electroporation is presented. Essentially it argued that electric field applied able to promote pore formation on lipid bilayer, but different parameters may play a key role.

Protein functions and characteristics can highly differ from physiological conditions in presence of chemical, mechanical or electromagnetic stimuli. In this work we provide a rigorous picture electric field effects on proteins behavior investigating, at atomistic details, the possible ways which an external signal be transduced into biochemical effects. Results molecular dynamics (MD) simulations single superoxidismutase (SOD) enzyme high exogenous alternate fields will discussed.

Electroporation is an effective method to deliver drugs into tumor cells kill them, by applying a pulsed electric field the cellular membrane. Existing electrodes consist of clamping claws or arrays needles and can be effectively applied only small areas. New that treat large areas are sought; flexibility needed adapt irregular shape and, folded enter from surgical opening. In this work we present design test 16 cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML"...

In this paper, we present the implementation of an external static magnetic field with Velocity Verlet algorithm for performing Molecular Dynamics simulations. simulations allow to understand at molecular level interaction mechanisms between atoms under specific conditions. We performed our simulation Gromacs package, usually used simulate action electric acting on a target. Here, integration Newton equation is presented by introducing Lorentz force action. The and preliminary trials are reported.

The cell membrane poration is one of the main assessed biological effects nanosecond pulsed electric fields (nsPEF). This structural change appears soon after pulse delivery and lasts for a time period long enough to modify electrical activity excitable membranes in neurons. Inserting such phenomenon Hodgkin Huxley neuron model by means an enhanced varying conductance resulted temporary inhibition action potential generation. function level poration, pore resealing background stimulation...