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1.
Eur J Dent ; 2024 May 14.
Artigo em Inglês | MEDLINE | ID: mdl-38744336

RESUMO

OBJECTIVES: The aim of the study was to evaluate the mechanical properties and impact absorption capacity of prototype materials comprising ethylene vinyl acetate (EVA) of different hardness reinforced using different amounts of glass fibers (GFs), considering a buffer space. MATERIALS AND METHODS: Six prototype materials were made by adding E-GFs (5 and 10 wt%) to EVA with vinyl acetate (VA) contents of 9.4 wt% ("hard" or HA) and 27.5 wt% ("soft" or SO). Durometer hardness and tensile strength tests were performed to evaluate the mechanical properties of the materials. Moreover, an impact test was conducted using a customized pendulum impact tester to assess the impact absorption capacity (with or without a buffer space) of the specimens. RESULTS: The mechanical properties of the prototypes, namely, durometer hardness, Young's modulus, and tensile strength, were significantly higher in the HA group than in the SO group, regardless of the presence or added amount of GFs. The addition of GFs, particularly in a large amount (10 wt%), significantly increased these values. In terms of the impact absorption capacity, the original hardness of the EVA material, that is, its VA content, had a more substantial effect than the presence or absence of GFs and the added amount of GFs. Interestingly, the HA specimens with the buffer space exhibited significantly higher impact absorption capacities than the SO specimens. Meanwhile, the SO specimens without the buffer space exhibited significantly higher impact absorption capacities than the HA specimens. Moreover, regardless of the sample material and impact distance, the buffer space significantly improved impact absorption. In particular, with the buffer space, the impact absorption capacity increased with the added amount of GFs. CONCLUSION: The basic mechanical properties, including durometer hardness, Young's modulus, and tensile strength, of the EVA prototype were significantly increased by reducing the amount of VA regardless of the presence or added amount of GFs. Adding GFs, particularly in large amounts, significantly increased the values of aforementioned mechanical properties. Impact absorption was significantly affected by the hardness of the original EVA material and enhanced by the addition of the buffer space. The HA specimen had a high shock absorption capacity with the buffer space, and the SO specimen had a high shock absorption capacity without the buffer space. With the buffer space, impact absorption improved with the amount of added GFs.

2.
Phys Rev Lett ; 132(5): 058401, 2024 Feb 02.
Artigo em Inglês | MEDLINE | ID: mdl-38364140

RESUMO

Spatiotemporal coordination of chromatin and subnuclear compartments is crucial for cells. Numerous enzymes act inside nucleus-some of those transiently link and pass two chromatin segments. Here, we study how such an active perturbation affects fluctuating dynamics of an inclusion in the chromatic medium. Using numerical simulations and a versatile effective model, we categorize inclusion dynamics into three distinct modes. The transient-link-and-pass activity speeds up inclusion dynamics by affecting a slow mode related to chromatin remodeling, viz., size and shape of the chromatin meshes.


Assuntos
Montagem e Desmontagem da Cromatina , Cromatina , Núcleo Celular
3.
Phys Rev Lett ; 131(23): 238402, 2023 Dec 08.
Artigo em Inglês | MEDLINE | ID: mdl-38134780

RESUMO

Proteins often regulate their activities via allostery-or action at a distance-in which the binding of a ligand at one binding site influences the affinity for another ligand at a distal site. Although less studied than in proteins, allosteric effects have been observed in experiments with DNA as well. In these experiments two or more proteins bind at distinct DNA sites and interact indirectly with each other, via a mechanism mediated by the linker DNA molecule. We develop a mechanical model of DNA/protein interactions which predicts three distinct mechanisms of allostery. Two of these involve an enthalpy-mediated allostery, while a third mechanism is entropy driven. We analyze experiments of DNA allostery and highlight the distinctive signatures allowing one to identify which of the proposed mechanisms best fits the data.


Assuntos
DNA , Proteínas , Ligantes , Regulação Alostérica , Sítios de Ligação/genética
4.
J Chem Phys ; 159(2)2023 Jul 14.
Artigo em Inglês | MEDLINE | ID: mdl-37428046

RESUMO

In a viscoelastic environment, the diffusion of a particle becomes non-Markovian due to the memory effect. An open question concerns quantitatively explaining how self-propulsion particles with directional memory diffuse in such a medium. Based on simulations and analytic theory, we address this issue with active viscoelastic systems where an active particle is connected with multiple semiflexible filaments. Our Langevin dynamics simulations show that the active cross-linker displays superdiffusive and subdiffusive athermal motion with a time-dependent anomalous exponent α. In such viscoelastic feedback, the active particle always exhibits superdiffusion with α = 3/2 at times shorter than the self-propulsion time (τA). At times greater than τA, the subdiffusive motion emerges with α bounded between 1/2 and 3/4. Remarkably, active subdiffusion is reinforced as the active propulsion (Pe) is more vigorous. In the high Pe limit, athermal fluctuation in the stiff filament eventually leads to α = 1/2, which can be misinterpreted with the thermal Rouse motion in a flexible chain. We demonstrate that the motion of active particles cross-linking a network of semiflexible filaments can be governed by a fractional Langevin equation combined with fractional Gaussian noise and an Ornstein-Uhlenbeck noise. We analytically derive the velocity autocorrelation function and mean-squared displacement of the model, explaining their scaling relations as well as the prefactors. We find that there exist the threshold Pe (Pe∗) and crossover times (τ∗ and τ†) above which active viscoelastic dynamics emerge on timescales of τ∗≲ t ≲ τ†. Our study may provide theoretical insight into various nonequilibrium active dynamics in intracellular viscoelastic environments.

5.
Dent Traumatol ; 39(4): 333-345, 2023 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-36929194

RESUMO

BACKGROUND/AIM: During sports activities, teeth-related contact can cause injury to both ally and opponent players, which can lead to potential infections and aesthetic problems. However, the extent of such injuries remains unclear. This study aimed to clarify the frequency and situation of head injuries caused by teeth (HICBT) occurring under the supervision of schools in Japan. MATERIAL AND METHODS: HICBT records were extracted from the Japan Sport Council data on head injuries occurring reported during the 7-year period from 2012 to 2018 under the supervision of schools in Japan. RESULTS: Of the total 463,527 head injury cases during the study period, 4495 cases (approximately 1%) were HICBT. Of the HICBT cases, 3650 (81.20%) were related to sports and athletic activity. Such injuries were reported to occur most often during basketball with a rate of 57.07% and 50.43%; soccer/futsal was the next most common sport with a rate of 13.38% and 24.01% in junior high school and high school students. Tag games were responsible for a similar number of HICBT cases at 22.73% and 39.03% in kindergartens and elementary school students. CONCLUSIONS: A total of 4495 cases of HICBT were identified, accounting for about 1% of all head injuries under the supervision of schools in Japan during the study period. This result reminds us that our teeth could be the weapon against the players during sports events. HICBTs occurring during basketball and soccer/futsal, in which mouthguards are not mandatory, were conspicuous among junior and senior high school students. Active use of mouthguards in various sports will protect players as well as their teammates and opponents. Sports dentists should encourage the revision of rules, such as mandating the use of mouthguards, in popular sports with a high incidence of HICBT, such as basketball and soccer/futsal.


Assuntos
Traumatismos em Atletas , Traumatismos Craniocerebrais , Dente , Humanos , Traumatismos em Atletas/epidemiologia , Basquetebol/lesões , Traumatismos Craniocerebrais/epidemiologia , Traumatismos Craniocerebrais/etiologia , Traumatismos Craniocerebrais/prevenção & controle , População do Leste Asiático , Futebol/lesões
6.
Phys Rev Lett ; 130(5): 058402, 2023 Feb 03.
Artigo em Inglês | MEDLINE | ID: mdl-36800451

RESUMO

While the behavior of double-stranded DNA at mesoscopic scales is fairly well understood, less is known about its relation to the rich mechanical properties in the base-pair scale, which is crucial, for instance, to understand DNA-protein interactions and the nucleosome diffusion mechanism. Here, by employing the rigid base-pair model, we connect its microscopic parameters to the persistence length. Combined with all-atom molecular dynamic simulations, our scheme identifies relevant couplings between different degrees of freedom at each coarse-graining step. This allows us to clarify how the scale dependence of the elastic moduli is determined in a systematic way encompassing the role of previously unnoticed off-site couplings between deformations with different parity.


Assuntos
DNA , Simulação de Dinâmica Molecular , Elasticidade , Pareamento de Bases
7.
Dent Traumatol ; 39(2): 119-131, 2023 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-36436188

RESUMO

BACKGROUND/AIMS: A light-cured intermediate material is useful for fabricating a hard insert and a buffer space mouthguard (H&SMG). However, it requires improvement in its mechanical properties and shock-absorbing capacity. The aim of this study was to evaluate the mechanical properties of two prototype light-cured intermediate materials reinforced with glass fibers, and the impact absorption capacity and durability of H&SMGs made with the prototype intermediate materials. MATERIALS AND METHODS: Two prototype materials containing long and microlength glass fibers in a light-cured intermediate material, Innerframe LC®, for H&SMG, were fabricated and tested. A three-point bending test was performed for evaluation of the mechanical properties. In addition, a shock absorption test was conducted using a customized pendulum impact testing machine to evaluate the H&SMGs' impact absorption capacity and durability. RESULTS: Long and microlength glass fibers significantly improved flexural modulus and strength. H&SMGs made with these two glass fiber-containing materials had high impact absorption capacity against both low and high impact forces, while the mouthguards made with long glass fiber materials had the best results. CONCLUSION: Long and microlength glass fibers with the prototype materials improved the mechanical properties of Innerframe LC® and the impact absorption capacity and durability of H&SMGs. H&SMGs made with the long glass fiber prototype materials had the best performance.


Assuntos
Resinas Compostas , Vidro , Estresse Mecânico , Teste de Materiais , Maleabilidade , Propriedades de Superfície
8.
Eur J Dent ; 17(3): 740-748, 2023 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-36307114

RESUMO

OBJECTIVE: Mouthguards can prevent and reduce orofacial sports traumas, which occur to the players themselves. However, the effect of mouthguards on skin damage has not been clarified. The present study's purpose was to examine whether the mouthguard can reduce or prevent skin damage caused by teeth (including the difference in mouthguard thickness). MATERIALS AND METHODS: Pigskins, artificial teeth, and Ethylene-vinyl acetate (EVA) mouthguard blanks with 1.5- and 3.0-mm thickness were employed. Each of the two type mouthguards was produced in 10 replicates. Mouthguard incisal thickness and collision touch angle were measured on a PC using imaging software. A pendulum-type machine was used to apply impact. Strain gauges attached to the tooth and impacted plate were used to measure mouthguards' effect on impact stress. Also, a microscope was used to observe the after impacted skin condition, and the extent of damage was assessed as a score. RESULTS: The pigskin was ruptured in without mouthguard (NOMG) with presenting the highest damage score, whereas the complete rupture was not seen in the 1.5 mm MG, but the damage of the skin (defeat) was observed. No tissue change was found with the 3 mmMG. In both the flat plate and impact tooth strain, no significant difference was observed between NOMG and 1.5 mmMG. However, 3 mmMG had a significantly smaller value than the other two conditions. These results are likely to be strongly influenced by the mouthguard incisal thicknesses and collision touch angles differences. CONCLUSION: The present study results clarified that two different thickness mouthguards reduced the skin damage, and the thicker mouthguard showed more effectiveness. Therefore, mouthguards may prevent the wearer's stomatognathic system's trauma and avoid damage to the skin of other athletes they are playing with. This effect seems to be an essential basis for explaining the necessity of using mouthguards for others besides full-contact sports.

9.
Elife ; 112022 12 06.
Artigo em Inglês | MEDLINE | ID: mdl-36472500

RESUMO

Spatial organization of chromatin plays a critical role in genome regulation. Previously, various types of affinity mediators and enzymes have been attributed to regulate spatial organization of chromatin from a thermodynamics perspective. However, at the mechanistic level, enzymes act in their unique ways and perturb the chromatin. Here, we construct a polymer physics model following the mechanistic scheme of Topoisomerase-II, an enzyme resolving topological constraints of chromatin, and investigate how it affects interphase chromatin organization. Our computer simulations demonstrate Topoisomerase-II's ability to phase separate chromatin into eu- and heterochromatic regions with a characteristic wall-like organization of the euchromatic regions. We realized that the ability of the euchromatic regions to cross each other due to enzymatic activity of Topoisomerase-II induces this phase separation. This realization is based on the physical fact that partial absence of self-avoiding interaction can induce phase separation of a system into its self-avoiding and non-self-avoiding parts, which we reveal using a mean-field argument. Furthermore, motivated from recent experimental observations, we extend our model to a bidisperse setting and show that the characteristic features of the enzymatic activity-driven phase separation survive there. The existence of these robust characteristic features, even under the non-localized action of the enzyme, highlights the critical role of enzymatic activity in chromatin organization.


Assuntos
Cromatina , Genoma , Interfase , DNA Topoisomerases Tipo II/genética , Polímeros
10.
Adv Exp Med Biol ; 1395: 435-441, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36527675

RESUMO

The purpose of this study was to clarify the effects of jaw-clenching intensity on masseter muscle oxygen dynamics during clenching and recovery and masseter muscle fatigue using the spatially resolved method of near-infrared spectroscopy. Pulse rate, mean power frequency from electromyography in the masseter and visual analogue scale for masseter fatigue were also examined as related items. The 25% and 50% maximum voluntary contractions were determined using electromyography before the experiment and used as visual feedback on the screen. Twenty-three healthy adult male subjects volunteered for this study. Clenching decreased oxygen and oxygenated haemoglobin, and increased deoxygenated haemoglobin in the masseter muscle. The higher the intensity of clenching, the more prominent the effect. The oxygen dynamics tended to return to normal after clenching, but the change was slower with higher clenching intensity. Pulse rate increased with clenching, and the increment was more prominent with higher clenching intensity. Clenching caused a shift of mean power frequency to a lower range, an increase in subjective fatigue, an early appearance of a breakpoint appearance time and a prolongation of a 1/2 recovery time. All of these effects were more evident with increasing clenching intensity. In conclusion, clenching intensity influenced the oxygen dynamics of the masseter muscle and fatigue state during clenching and recovery. The higher the intensity, the greater the impact.


Assuntos
Músculo Masseter , Espectroscopia de Luz Próxima ao Infravermelho , Adulto , Masculino , Humanos , Músculo Masseter/fisiologia , Oxigênio , Contração Muscular/fisiologia , Eletromiografia , Oximetria , Hemoglobinas
11.
Results Probl Cell Differ ; 70: 263-277, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36348110

RESUMO

Genomic DNA, which controls genetic information, is stored in the cell nucleus in eukaryotes. Chromatin moves dynamically in the nucleus, and this movement is closely related to the function of chromatin. However, the driving force of chromatin movement, its control mechanism, and the functional significance of movement are unclear. In addition to biochemical and genetic approaches such as identification and analysis of regulators, approaches based on the physical properties of chromatin and cell nuclei are indispensable for this understanding. In particular, the idea of polymer physics is expected to be effective. This paper introduces our efforts to combine biological experiments on chromatin kinetics with theoretical analysis based on polymer physics.


Assuntos
Cromatina , Polímeros , Polímeros/análise , Polímeros/química , Cromossomos , Núcleo Celular , DNA
12.
J Chem Phys ; 156(23): 234105, 2022 Jun 21.
Artigo em Inglês | MEDLINE | ID: mdl-35732531

RESUMO

Mechanical properties of nucleic acids play an important role in many biological processes that often involve physical deformations of these molecules. At sufficiently long length scales (say, above ∼20-30 base pairs), the mechanics of DNA and RNA double helices is described by a homogeneous Twistable Wormlike Chain (TWLC), a semiflexible polymer model characterized by twist and bending stiffnesses. At shorter scales, this model breaks down for two reasons: the elastic properties become sequence-dependent and the mechanical deformations at distal sites get coupled. We discuss in this paper the origin of the latter effect using the framework of a non-local Twistable Wormlike Chain (nlTWLC). We show, by comparing all-atom simulations data for DNA and RNA double helices, that the non-local couplings are of very similar nature in these two molecules: couplings between distal sites are strong for tilt and twist degrees of freedom and weak for roll. We introduce and analyze a simple double-stranded polymer model that clarifies the origin of this universal distal couplings behavior. In this model, referred to as the ladder model, a nlTWLC description emerges from the coarsening of local (atomic) degrees of freedom into angular variables that describe the twist and bending of the molecule. Different from its local counterpart, the nlTWLC is characterized by a length-scale-dependent elasticity. Our analysis predicts that nucleic acids are mechanically softer at the scale of a few base pairs and are asymptotically stiffer at longer length scales, a behavior that matches experimental data.


Assuntos
Ácidos Nucleicos , DNA , Elasticidade , Modelos Moleculares , Conformação de Ácido Nucleico , Polímeros , RNA
13.
Phys Rev Lett ; 128(17): 178101, 2022 Apr 29.
Artigo em Inglês | MEDLINE | ID: mdl-35570447

RESUMO

During early embryogenesis of the nematode, Caenorhabditis elegans, the chromatin motion markedly decreases. Despite its biological implications, the underlying mechanism for this transition was unclear. By combining theory and experiment, we analyze the mean-square displacement (MSD) of the chromatin loci, and demonstrate that MSD-vs-time relationships in various nuclei collapse into a single master curve by normalizing them with the mesh size and the corresponding time scale. This enables us to identify the onset of the entangled dynamics with the size of tube diameter of chromatin polymer in the C. elegans embryo. Our dynamical scaling analysis predicts the transition between unentangled and entangled dynamics of chromatin polymers, the quantitative formula for MSD as a function of nuclear size and timescale, and provides testable hypotheses on chromatin mobility in other cell types and species.


Assuntos
Caenorhabditis elegans , Cromatina , Animais , Desenvolvimento Embrionário , Física , Polímeros
14.
Phys Rev E ; 104(2-2): 025005, 2021 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-34525670

RESUMO

Hand-crumpled paper balls involve intricate structure with a network of creases and vertices, yet show simple scaling properties, which suggests self-similarity of the structure. We investigate the internal structure of crumpled papers by the microcomputed tomography (micro-CT) without destroying or unfolding them. From the reconstructed three-dimensional (3D) data, we examine several power laws for the crumpled square sheets of paper of the sizes L=50-300 mm and obtain the mass fractal dimension D_{M}=2.7±0.1 by the relation between the mass and the radius of gyration of the balls and the fractal dimension 2.5≲d_{f}≲2.8 for the internal structure of each crumpled paper ball by the box counting method in the real space and the structure factors in the Fourier space. The data for the paper sheets are consistent with D_{M}=d_{f}, suggesting that the self-similarity in the structure of each crumpled ball gives rise to the similarity among the balls with different sizes. We also examine the cellophane sheets and the aluminium foils of the size L=200 mm and obtain 2.6≲d_{f}≲2.8 for both of them. The micro-CT also allows us to reconstruct 3D structure of a line drawn on the crumpled sheets of paper. The Hurst exponent for the root-mean-square displacement along the line is estimated as H≈0.9 for the length scale shorter than the scale of the radius of gyration, beyond which the line structure becomes more random with H∼0.5.

15.
Nucleic Acids Res ; 49(9): 5017-5027, 2021 05 21.
Artigo em Inglês | MEDLINE | ID: mdl-33885786

RESUMO

Enhancers are DNA sequences at a long genomic distance from target genes. Recent experiments suggest that enhancers are anchored to the surfaces of condensates of transcription machinery and that the loop extrusion process enhances the transcription level of their target genes. Here, we theoretically study the polymer dynamics driven by the loop extrusion of the linker DNA between an enhancer and the promoter of its target gene to calculate the contact probability of the promoter to the transcription machinery in the condensate. Our theory predicts that when the loop extrusion process is active, the contact probability increases with increasing linker DNA length. This finding reflects the fact that the relaxation time, with which the promoter stays in proximity to the surface of the transcriptional condensate, increases as the length of the linker DNA increases. This contrasts the equilibrium case for which the contact probability between the promoter and the transcription machineries is smaller for longer linker DNA lengths.


Assuntos
Cromatina/química , Regiões Promotoras Genéticas , Transcrição Gênica , DNA/química , Elementos Facilitadores Genéticos
16.
ACS Macro Lett ; 10(1): 129-134, 2021 01 19.
Artigo em Inglês | MEDLINE | ID: mdl-35548984

RESUMO

Understanding how entanglements affect the behavior of polymeric complex fluids is an open challenge in many fields. To elucidate the nature and consequence of entanglements in dense polymer solutions, we propose a novel method: a "dynamical entanglement analysis" (DEA) to extract spatiotemporal entanglement structures from the pairwise displacement correlation of entangled chains. By applying this method to large-scale molecular dynamics simulations of linear and unknotted, nonconcatenated ring polymers, we find a strong and unexpected cooperative dynamics: the footprint of mutual entrainment between entangled chains. We show that DEA is a powerful and sensitive probe that reveals previously unnoticed and architecture-dependent spatiotemporal structures of dynamical entanglement in polymeric solutions. We also propose a mean-field approximation of our analysis that provides previously under-appreciated physical insights into the dynamics of generic entangled polymers. We envisage DEA will be useful to analyze the dynamical evolution of entanglements in generic polymeric systems such as blends and composites.


Assuntos
Simulação de Dinâmica Molecular , Polímeros , Polímeros/química
17.
Soft Matter ; 17(6): 1530-1537, 2021 Feb 19.
Artigo em Inglês | MEDLINE | ID: mdl-33331374

RESUMO

By combining analytical theory and Molecular Dynamics simulations we study the relaxation dynamics of DNA circular plasmids that initially undergo a local twist perturbation. In this process, the twist-bend coupling arising from the groove asymmetry in the DNA double helix clearly shows up. In the two scenarios explored, with/without this coupling, the initial perturbation relaxes diffusively. However, there are some marked differences in the value of the diffusion coefficient and the dynamics in both cases. These differences can be explained by assuming the existence of three distinctive time scales; a rapid relaxation of local bending, the slow twist spreading, and the buckling transition taking place in a much longer time scale. In particular, the separation of time scales allows deducing an effective diffusion equation in stage , with a diffusion coefficient influenced by the twist-bend coupling. We also discuss the mapping of the realistic DNA model to the simpler isotropic twistable worm-like chain using the renormalized bending and twist moduli; although useful in many cases, it fails to make a quantitative prediction on the instability mode of buckling transition.


Assuntos
DNA , Simulação de Dinâmica Molecular , Anisotropia , Conformação de Ácido Nucleico
18.
Phys Rev E ; 101(1-1): 012903, 2020 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-32069671

RESUMO

It has been observed that the direction in which a sand dune extends its crest line depends on seasonal variation of wind direction; when the variation is small, the crest line develops more or less perpendicularly to the mean wind direction to form a transverse dune with some undulation. In the case of bimodal wind with a large relative angle, however, the dune extends its crest along the mean wind direction and evolves into an almost straight longitudinal dune. Motivated by these observations, we investigate the dynamical stability of isolated dunes using the crest line model, where the dune dynamics is represented by its crest line motion. First, we extend the previous linear stability analysis under the unidirectional wind to the case with nonzero slant angle between the wind direction and the normal direction of the crest line, and show that the stability diagram does not depend on the slant angle. Second, we examine how the linear stability is affected by the seasonal changes of wind direction in the case of bimodal wind with equal strength and duration. For the transverse dune, we find that the stability is virtually the same with that for the unidirectional wind as long as the dune evolution during a season is small. On the other hand, in the case of the longitudinal dune, the dispersions of the growth rates for the perturbation are drastically different from those of the unidirectional wind, and we find that the largest growth rate is always located at k=0. This is because the growth of the perturbation with k≠0 is canceled by the alternating wind from opposite sides of the crest line even though it grows during each duration period of the bimodal wind. For a realistic parameter set, the system is in the wavy unstable regime of the stability diagram for the unidirectional wind, thus the straight transverse dune is unstable to develop undulation and eventually evolves into a string of barchans when the seasonal variation of wind direction is small, but the straight longitudinal dune is stabilized under the large variation of bimodal wind direction. We also perform numerical simulations on the crest line model, and find that the results are consistent with our linear analysis and the previous reports that show that the longitudinal dunes tend to have a straight ridge elongating over time.

19.
Phys Chem Chem Phys ; 22(6): 3512-3519, 2020 Feb 14.
Artigo em Inglês | MEDLINE | ID: mdl-31993608

RESUMO

Biomolecular conformational transitions are usually modeled as barrier crossings in a free energy landscape. The transition paths connect two local free energy minima and transition path times (TPT) are the actual durations of the crossing events. The simplest model employed to analyze TPT and to fit empirical data is that of a stochastic particle crossing a parabolic barrier. Motivated by some disagreement between the value of the barrier height obtained from the TPT distributions as compared to the value obtained from kinetic and thermodynamic analyses, we investigate here TPT for barriers which deviate from the symmetric parabolic shape. We introduce a continuous set of potentials, that starting from a parabolic shape, can be made increasingly asymmetric by tuning a single parameter. The TPT distributions obtained in the asymmetric case are very well-fitted by distributions generated by parabolic barriers. The fits, however, provide values for the barrier heights and diffusion coefficients which deviate from the original input values. We show how these findings can be understood from the analysis of the eigenvalues spectrum of the Fokker-Planck equation and highlight connections with experimental results.

20.
Phys Rev E ; 99(3-1): 032421, 2019 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-30999440

RESUMO

Inspired by recent experiments on chromosomal dynamics, we introduce an exactly solvable model for the interaction between a flexible polymer and a set of motorlike enzymes. The enzymes can bind and unbind to specific sites of the polymer and produce a dipolar force on two neighboring monomers when bound. We study the resulting nonequilibrium dynamics of the polymer and find that the motion of the monomers has several properties that were observed experimentally for chromosomal loci: a subdiffusive mean-square displacement and the appearance of regions of correlated motion. We also determine the velocity autocorrelation of the monomers and find that the underlying stochastic process is not fractional Brownian motion. Finally, we show that the active forces swell the polymer by an amount that becomes constant for large polymers.


Assuntos
Cromossomos/metabolismo , Enzimas/metabolismo , Modelos Moleculares , Algoritmos , Fenômenos Biomecânicos , Cromossomos/química , Enzimas/química , Modelos Químicos , Modelos Genéticos , Movimento (Física) , Polímeros/química , Processos Estocásticos
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