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1.
Soft Matter ; 17(33): 7628-7644, 2021 Sep 07.
Artículo en Inglés | MEDLINE | ID: mdl-34318861

RESUMEN

Liquid marbles refer to droplets that are covered with a layer of non-wetting particles. They are observed in nature and have practical significance. These squishy objects bounce, coalesce, break, inflate, and deflate while the liquid does not touch the substrate underneath. Despite the considerable cross-disciplinary interest and value of the research on liquid marbles, a unified framework for describing the mechanics of deflating liquid marbles-as the liquid evaporates-is unavailable. For instance, analytical approaches for modeling the evaporation of liquid marbles exploit empirical parameters that are not based on liquid-particle and particle-particle interactions. Here, we have combined complementary experiments and theory to fill this gap. To unentangle the contributions of particle size, roughness, friction, and chemical make-up, we investigated the evaporation of liquid marbles formed with particles of sizes varying over 7 nm-300 µm and chemical compositions ranging from hydrophilic to superhydrophobic. We demonstrate that the potential final states of evaporating liquid marbles are characterized by one of the following: (I) constant surface area, (II) particle ejection, or (III) multilayering. Based on these insights, we developed an evaporation model for liquid marbles that takes into account their time-dependent shape evolution. The model fits are in excellent agreement with our experimental results. Furthermore, this model and the general framework can provide mechanistic insights into extant literature on the evaporation of liquid marbles. Altogether, these findings advance our fundamental understanding of liquid marbles and should contribute to the rational development of technologies.

2.
J Dairy Sci ; 104(3): 3418-3426, 2021 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-33358822

RESUMEN

Streptococcus uberis is a major cause of environmental mastitis in many regions, and it is associated with clinical and subclinical infections. Although the main source of infection is the environment, reports of strains with a contagious profile have been described. Dot blot hybridization analysis allows the rapid identification of S. uberis population structures within and between herds, and it helps to identify strain diversity as well as possible clonal lineages that directly affect the control of bovine mastitis caused by this pathogen. The aim of this study was to evaluate the diversity of S. uberis isolates obtained from clinical (n = 22) and subclinical (n = 22) cases of mastitis in dairy herds (n = 13) in Brazil over a period of 12 mo. We submitted 44 S. uberis isolates to dot blot hybridization followed by automatic data analysis. We identified 8 different hybridization patterns using genetic markers associated with virulence factors and taxonomy, indicating diversity of S. uberis within the population and suggesting environmental transmission. However, the evidence of identical dot blot patterns in different mammary quarters from the same animal also suggested local contagious transmission. Of the virulence genes evaluated, we found a high prevalence of the genes sua, pauA, and gapC, highlighting the importance of these virulence factors for the adhesion, invasion, and multiplication of S. uberis in subclinical and clinical intramammary infections.


Asunto(s)
Enfermedades de los Bovinos , Mastitis Bovina , Infecciones Estreptocócicas , Animales , Brasil , Bovinos , Femenino , Genotipo , Mastitis Bovina/epidemiología , Infecciones Estreptocócicas/epidemiología , Infecciones Estreptocócicas/veterinaria , Streptococcus/genética
3.
Genet Mol Res ; 16(3)2017 Sep 21.
Artículo en Inglés | MEDLINE | ID: mdl-28973725

RESUMEN

With the objective of characterizing Canine parvovirus (CPV) from some suspected fecal samples of dogs collected from the Veterinarian Hospital in Belém city, five positive samples were found by PCR assay and an update molecular characterization was provided of the CPV-2 circulation in Belém. Through sequencing of the complete DNA sequences (NS1, NS2, VP1, and VP2 genes), the CPV-2 strain was identified as CPV-2b (Asn426Asp) circulating in Belém. The CPV-2b strain with a different change at the position Tyr324Leu was detected in all samples assessed and thus reported for the first time for the scientific community. Phylogenetic analysis indicated that Belém CPV-2b and CPV-2a strains would be related to a cluster with samples after the 1990s, suggesting that CPV-2b in Belém originated from CPV-2a circulating in Brazil after the 1990s. Potential recombination events were analyzed using RDP4 and SplitsTree4; therefore, results suggest that CPV-2 sequences here described were not potentially recombination events. Continuous monitoring and molecular characterization of CPV-2 samples are needed not only to identify possible genetic and antigenic changes that may interfere with the effectiveness of vaccines but also to bring a better understanding of the mechanisms that drive the evolution of CPV-2 in Brazil.


Asunto(s)
Genoma Viral , Parvovirus Canino/genética , Polimorfismo Genético , Animales , Brasil , Perros/virología , Heces/virología , Infecciones por Parvoviridae/veterinaria , Infecciones por Parvoviridae/virología , Parvovirus Canino/clasificación , Parvovirus Canino/aislamiento & purificación , Filogenia , Recombinación Genética
4.
Allergol Immunopathol (Madr) ; 43(3): 272-8, 2015.
Artículo en Inglés | MEDLINE | ID: mdl-25796303

RESUMEN

BACKGROUND: PIDs are a heterogeneous group of genetic illnesses, and delay in their diagnosis is thought to be caused by a lack of awareness among physicians concerning PIDs. The latter is what we aimed to evaluate in Brazil. METHODS: Physicians working at general hospitals all over the country were asked to complete a 14-item questionnaire. One of the questions described 25 clinical situations that could be associated with PIDs and a score was created based on percentages of appropriate answers. RESULTS: A total of 4026 physicians participated in the study: 1628 paediatricians (40.4%), 1436 clinicians (35.7%), and 962 surgeons (23.9%). About 67% of the physicians had learned about PIDs in medical school or residency training, 84.6% evaluated patients who frequently took antibiotics, but only 40.3% of them participated in the immunological evaluation of these patients. Seventy-seven percent of the participating physicians were not familiar with the warning signs for PIDs. The mean score of correct answers for the 25 clinical situations was 48.08% (±16.06). Only 18.3% of the paediatricians, 7.4% of the clinicians, and 5.8% of the surgeons answered at least 2/3 of these situations appropriately. CONCLUSIONS: There is a lack of medical awareness concerning PIDs, even among paediatricians, who have been targeted with PID educational programmes in recent years in Brazil. An increase in awareness with regard to these disorders within the medical community is an important step towards improving recognition and treatment of PIDs.


Asunto(s)
Competencia Clínica/estadística & datos numéricos , Síndromes de Inmunodeficiencia/epidemiología , Médicos/estadística & datos numéricos , Brasil , Estudios Transversales , Cirugía General , Hospitales Generales , Humanos , Síndromes de Inmunodeficiencia/diagnóstico , Medicina Interna , Pediatría , Rol del Médico , Práctica Profesional , Encuestas y Cuestionarios
5.
J Investig Allergol Clin Immunol ; 24(3): 184-91, 2014.
Artículo en Inglés | MEDLINE | ID: mdl-25011356

RESUMEN

BACKGROUND: Severe combined immunodeficiency (SCID) is one of the most severe forms of primary immunodeficiency. The objectives of this study were to analyze the diagnosis, treatment, and prognosis of SCID in Brazil and to document the impact of BCG vaccine. METHODS: We actively searched for cases by contacting all Brazilian referral centers. RESULTS: We contacted 23 centers and 70 patients from 65 families. Patients were born between 1996 and 2011, and 49 (70%) were male. More than half (39) of the diagnoses were made after 2006. Mean age at diagnosis declined from 9.7 to 6.1 months (P = .058) before and after 2000, respectively, and mean delay in diagnosis decreased from 7.9 to 4.2 months (P = .009). Most patients (60/70) were vaccinated with BCG before the diagnosis, 39 of 60 (65%) had complications related to BCG vaccine, and the complication was disseminated in 29 of 39 (74.3%). Less than half of the patients (30, 42.9%) underwent hematopoietic stem cell transplantation (HSCT). Half of the patients died (35, 50%), and 23 of these patients had not undergone HSCT. Disseminated BCG was the cause of death, either alone or in association with other causes, in 9 of 31 cases (29%, no data for 4 cases). CONCLUSIONS: In Brazil, diagnosis of SCID has improved over the last decade, both in terms of the number of cases and age at diagnosis, although a much higher number of cases had been expected. Mortality is higher than in developed countries. Complications of BCG vaccine are an important warning sign for the presence of SCID and account for significant morbidity during disease progression.


Asunto(s)
Vacuna BCG/efectos adversos , Inmunodeficiencia Combinada Grave/terapia , Adolescente , Brasil/epidemiología , Niño , Preescolar , Femenino , Humanos , Lactante , Recién Nacido , Masculino , Pronóstico , Inmunodeficiencia Combinada Grave/complicaciones , Inmunodeficiencia Combinada Grave/epidemiología
6.
Langmuir ; 29(20): 5995-6003, 2013 May 21.
Artículo en Inglés | MEDLINE | ID: mdl-23656562

RESUMEN

Water-heptane/toluene model emulsions were prepared to study emulsion transitional phase inversion by in situ near-infrared spectroscopy (NIR). The first emulsion contained a small amount of ionic surfactant (0.27 wt % of sodium dodecyl sulfate) and n-pentanol as a cosurfactant. In this emulsion, the study was guided by an inversion coordinate route based on a phase behavior study previously performed. The morphology changes were induced by rising aqueous phase salinity in a "steady-state" inversion protocol. The second emulsion contained a nonionic surfactant (ethoxylated nonylphenol) at a concentration of 3 wt %. A continuous temperature change induced two distinct transitional phase inversions: one occurred during the heating of the system and another during the cooling. NIR spectroscopy was able to detect phase inversion in these emulsions due to differences between light scattered/absorbed by water in oil (W/O) and oil in water (O/W) morphologies. It was observed that the two model emulsions exhibit different inversion mechanisms closely related to different quantities of the middle phases formed during the three-phase behavior of Winsor type III.


Asunto(s)
Heptanos/química , Tolueno/química , Agua/química , Emulsiones/química , Espectroscopía Infrarroja Corta , Tensoactivos/química
7.
Eur Arch Paediatr Dent ; 24(5): 585-590, 2023 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-37501012

RESUMEN

PURPOSE: To evaluate the reliability of YouTube™ videos on zirconia crowns in pediatric dentistry. METHODS: On January 4, 2022, a search was performed using the term "pediatric zirconia crown". The first 100 videos on the subject were included. Non-English videos, duplicates, and off-topic videos were excluded. For each video, an examiner recorded the number of views, likes, comments, channel followers, upload date, duration, and category rating. Two examiners assessed the reliability of the information presented in the videos using DISCERN, a brief questionnaire and scale score used to assess in a valid and reliable way the quality of information on treatment choices for health problems. Descriptive and inferential analyses were performed (p < 0.05). RESULTS: Of the initial 100 videos, 72 were excluded because of language, duplication, and subject matter. The 28 remaining videos had an average of 3.5 comments, 8,896.18 channel followers, 5,614.00 views, 19.14 likes, and a duration of 840.32 s. The average view rate was 7.54 per day ± 10,206.81. There was a statistically significant difference between the number of views and comments (p < 0.001), likes and comments (p < 0.001), and likes and views (p = 0.006). According to the DISCERN, none of the videos received the maximum grade to be considered very good. Two were considered good, nine fair, fourteen poor, and three very poor. CONCLUSION: Given that the majority of YouTube™ videos currently available on zirconia crowns in pediatric dentistry were deemed unreliable according to the DISCERN questionnaire, caution should be exercised when using the information presented.


Asunto(s)
Odontología Pediátrica , Medios de Comunicación Sociales , Humanos , Niño , Reproducibilidad de los Resultados , Grabación en Video , Coronas
8.
Genet Mol Res ; 11(3): 2559-68, 2012 Aug 16.
Artículo en Inglés | MEDLINE | ID: mdl-22869076

RESUMEN

The causal agent of witches' broom disease, Moniliophthora perniciosa is a hemibiotrophic and endemic fungus of the Amazon basin and the most important cocoa disease in Brazil. The purpose of this study was to analyze the genetic diversity of polysporic isolates of M. perniciosa to evaluate the adaptation of the pathogen from different Brazilian regions and its association with different hosts. Polysporic isolates obtained previously in potato dextrose agar cultures of M. perniciosa from different Brazilian states and different hosts (Theobroma cacao, Solanum cernuum, S. paniculatum, S. lycocarpum, Solanum sp, and others) were analyzed by somatic compatibility grouping where the mycelium interactions were distinguished after 4-8 weeks of confrontation between the different isolates of M. perniciosa based on the precipitation line in the transition zone and by protein electrophoresis through SDS-PAGE. The diversity of polysporic isolates of M. perniciosa was grouped according to geographic proximity and respective hosts. The great genetic diversity of M. perniciosa strains from different Brazilian states and hosts favored adaptation in unusual environments and dissemination at long distances generating new biotypes.


Asunto(s)
Agaricales/genética , Agaricales/aislamiento & purificación , Variación Genética , Esporas Fúngicas/genética , Agaricales/fisiología , Brasil , Cacao/microbiología , Filogenia
9.
J Mol Graph Model ; 115: 108202, 2022 09.
Artículo en Inglés | MEDLINE | ID: mdl-35568006

RESUMEN

Molecular dynamics simulations were used to investigate the initial stage of phase separation mechanisms for an oversaturated electrolytic solution. We developed a low computational cost methodology to determine the simulation frames where the first ionic clusters are formed. By discretizing the simulation box, we obtain a density profile in the moments preceding and succeeding the nuclei's formation. The growth of the clusters identified with our methodology was analyzed until the end of the simulation. Calculation of the Steinhardt parameter showed symmetry of the solid, giving indications that the classical nucleation theory explains the mechanism of the solid formation. The methodology developed was useful for identifying phase separation mechanisms in the nucleation process. At lower concentrations, there was no formation of stable clusters. At intermediate concentrations, the analyses indicate a transition of phases in one stage, from a oversaturate electrolytic solution to a crystalline solid. At high concentration, a transition of phases in two stages, initially, is the formation of a dense liquid, and only after that, crystalline solid formed inside the dense liquid. The change in phase separation mechanism due to increasing oversaturation underscores the importance of precise determination of the driving force for phase separation and concentration limits for each mechanism.


Asunto(s)
Simulación de Dinámica Molecular , Cloruro de Sodio , Cristalización
11.
J Phys Chem B ; 113(23): 8124-7, 2009 Jun 11.
Artículo en Inglés | MEDLINE | ID: mdl-19441847

RESUMEN

In two-phase finite volume systems of electroneutral phospholipids, the electrolyte concentration is different in the two phases. The partitioning is highly anion-specific, a phenomenon not accounted for by classical electrolyte theories. It is explained if ionic dispersion forces that lead to specific ion binding are taken into account. The mechanism provides a contribution to active ion pumps not previously considered.


Asunto(s)
Aniones , Modelos Teóricos , Fosfolípidos/química
12.
Bioresour Technol ; 278: 180-186, 2019 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-30703635

RESUMEN

Co-fermentation of garden waste (GW) and food waste (FW) was assessed in a two-stage process coupling hyperthermophilic dark-fermentation and mesophilic anaerobic digestion (AD). In the first stage, biohydrogen production from individual substrates was tested at different volatile solids (VS) concentrations, using a pure culture of Caldicellulosiruptor saccharolyticus as inoculum. FW concentrations (in VS) above 2.9 g L-1 caused a lag phase of 5 days on biohydrogen production. No lag phase was observed for GW concentrations up to 25.6 g L-1. In the co-fermentation experiments, the highest hydrogen yield (46 ±â€¯1 L kg-1) was achieved for GW:FW 90:10% (w/w). In the second stage, a biomethane yield of 682 ±â€¯14 L kg-1 was obtained using the end-products of GW:FW 90:10% co-fermentation. The energy generation predictable from co-fermentation and AD of GW:FW 90:10% is 0.5 MJ kg-1 and 24.4 MJ kg-1, respectively, which represents an interesting alternative for valorisation of wastes produced locally in communities.


Asunto(s)
Clostridiales/metabolismo , Fermentación , Alimentos , Jardines , Hidrógeno/metabolismo , Metano/biosíntesis , Eliminación de Residuos/métodos , Anaerobiosis , Reactores Biológicos , Jardinería
13.
Microbiol Resour Announc ; 8(35)2019 Aug 29.
Artículo en Inglés | MEDLINE | ID: mdl-31467093

RESUMEN

In this study, we report the nearly complete genome sequences of one enterovirus 96 (EV-C96) isolate (strain 3499/BRA-PA/2010) and two enterovirus 99 (EV-C99) isolates (strains 3291/BRA-PA/2010 and 3944/BRA-PA/2011). The genetic characterization of different enterovirus strains allows for a better understanding of their molecular epidemiology and viral evolution.

14.
J Phys Chem B ; 112(6): 1580-5, 2008 Feb 14.
Artículo en Inglés | MEDLINE | ID: mdl-18205350

RESUMEN

Mean-field theories that include nonelectrostatic interactions acting on ions near interfaces have been found to accommodate many experimentally observed ion specific effects. However, it is clear that this approach does not fully account for the liquid molecular structure and hydration effects. This is now improved by using parametrized ionic potentials deduced from recent nonprimitive model molecular dynamics (MD) simulations in a generalized Poisson-Boltzmann equation. We investigate how ion distributions and double layer forces depend on the choice of background salt. There is a strong ion specific double layer force set up due to unequal ion specific short-range potentials acting between ions and surfaces.


Asunto(s)
Coloides/química , Aire , Algoritmos , Fenómenos Químicos , Química Física , Transferencia de Energía , Modelos Lineales , Distribución de Poisson , Propiedades de Superficie
15.
Cell Biochem Funct ; 26(6): 701-8, 2008 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-18636434

RESUMEN

The syndrome of cancer cachexia is accompanied by several alterations in lipid metabolism, and the liver is markedly affected. Previous studies showed that moderate exercise training may prevent liver fat accumulation through diminished delivery of lipids to the liver, increased hepatic oxidation and increased incorporation of triacylglycerol (TAG) into very low density lipoprotein (VLDL). Our aim was to examine the influence of moderate intensity training (8 weeks) upon TAG content, VLDL assembly and secretion, apolipoprotein B (apoB) and microsomal transfer protein (MTP) gene expression in the liver of cachectic tumour-bearing rats. Animals were randomly assigned to a sedentary control (SC), sedentary tumour-bearing (ST) or exercise-trained control (EC) or to an exercise trained tumour-bearing (ET) group. Trained rats ran on a treadmill (60% VO(2max)) for 60 min day(-1), 5 day week(-1), for 8 weeks. TAG content and the rate of VLDL secretion (followed for 3 h), as well as mRNA expression of apoB and MTP, and total cholesterol, VLDL-TAG, VLDL-cholesterol, high density lipoprotein cholesterol (HDL-cholesterol) and tumour weight were evaluated. VLDL-cholesterol showed a decrease in ST (p < 0.05) in relation to SC. Serum TAG, VLDL-TAG and tissue TAG content were all increased in ST (p < 0.01), when compared with SC. ST showed a lower rate of VLDL secretion (p < 0.05) and reduced expression of apoB (p < 0.001) and MTP (p < 0.001), when compared with SC. These parameters were restored to control values (p < 0.05) when the animals were submitted to the exercise training protocol. Tumour weight decreased 10-fold after training (p < 0.001). It is possible to affirm, therefore, that endurance training promoted the re-establishment of lipid metabolism in cachectic tumour-bearing animals, especially in relation to VLDL secretion and assembly.


Asunto(s)
Caquexia/metabolismo , Carcinoma 256 de Walker/complicaciones , Metabolismo de los Lípidos/fisiología , Hígado/metabolismo , Condicionamiento Físico Animal/fisiología , Animales , Apolipoproteínas B/genética , Peso Corporal , Caquexia/sangre , Caquexia/etiología , Carcinoma 256 de Walker/patología , Proteínas Portadoras/genética , Línea Celular Tumoral , Colesterol/sangre , HDL-Colesterol/sangre , VLDL-Colesterol/sangre , Expresión Génica , Lipoproteínas VLDL/sangre , Hígado/patología , Masculino , Proteínas/análisis , Ratas , Ratas Wistar , Reacción en Cadena de la Polimerasa de Transcriptasa Inversa , Triglicéridos/sangre , Triglicéridos/metabolismo
17.
Br J Ophthalmol ; 90(9): 1091-3, 2006 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-16809381

RESUMEN

BACKGROUND/AIM: Between February and May 2003 an epidemic of acute haemorrhagic conjunctivitis affected more than 200 000 people in all five geographic regions of Brazil (north, south, midwestern, southeast, and northeast). The aim was to identify the aetiological agent and to describe clinical aspects of this outbreak in a group of patients treated at the ophthalmology department of the Hospital Walter Cantídio (OD-HWC) at the Universidade Federal do Ceará, in the city of Fortaleza, capital of the state of Ceará, northeastern Brazil. METHODS: Conjunctival swabs were collected from patients who spontaneously went to the laboratory of virology. Specimens were inoculated in HEp-2 and RD cell lines. The viral isolation was confirmed by performing reverse transcriptase polymerase chain reaction and indirect immunofluorescence assay. RESULTS: Viral conjunctivitis was diagnosed in 56 patients but only 24 of them allowed the collection of samples. Of 24 conjunctival swabs tested, 11 were positive for a variant of coxsackie virus A24 (CA24v) and one of the isolates reacted with anti-adenovirus monoclonal antibodies. CONCLUSION: CA24v was confirmed as the aetiological agent of this outbreak of acute haemorrhagic conjunctivitis in the city of Fortaleza.


Asunto(s)
Conjuntivitis Hemorrágica Aguda/epidemiología , Conjuntivitis Viral/epidemiología , Brotes de Enfermedades , Adolescente , Adulto , Anciano , Brasil/epidemiología , Niño , Preescolar , Conjuntivitis Hemorrágica Aguda/virología , Conjuntivitis Viral/virología , Infecciones por Coxsackievirus/diagnóstico , Infecciones por Coxsackievirus/epidemiología , Enterovirus Humano C/aislamiento & purificación , Humanos , Persona de Mediana Edad , Reacción en Cadena de la Polimerasa de Transcriptasa Inversa/métodos
18.
Hum Exp Toxicol ; 35(6): 666-76, 2016 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-26253591

RESUMEN

Loxosceles gaucho spider venom induces in vitro platelet activation and marked thrombocytopenia in rabbits. Herein, we investigated the involvement of platelets in the development of the dermonecrosis induced by L. gaucho venom, using thrombocytopenic rabbits as a model. L. gaucho venom evoked a drop in platelet and neutrophil counts 4 h after venom injection. Ecchymotic areas at the site of venom inoculation were noticed as soon as 4 h in thrombocytopenic animals but not in animals with initial normal platelet counts. After 5 days, areas of scars in thrombocytopenic animals were also larger, evidencing the marked development of lesions in the condition of thrombocytopenia. Histologically, local hemorrhage, collagen fiber disorganization, and edema were more severe in thrombocytopenic animals. Leukocyte infiltration, predominantly due to polymorphonuclears, was observed in the presence or not of thrombocytopenia. Thrombus formation was demonstrated by immunohistochemistry at the microvasculature, and it occurred even under marked thrombocytopenia. Taken together, platelets have an important role in minimizing not only the hemorrhagic phenomena but also the inflammatory and wound-healing processes, suggesting that cutaneous loxoscelism may be aggravated under thrombocytopenic conditions.


Asunto(s)
Plaquetas/fisiología , Endotelio Vascular/efectos de los fármacos , Hidrolasas Diéster Fosfóricas/toxicidad , Enfermedades de la Piel/sangre , Enfermedades de la Piel/patología , Piel/efectos de los fármacos , Venenos de Araña/toxicidad , Animales , Recuento de Células Sanguíneas , Modelos Animales de Enfermedad , Endotelio Vascular/metabolismo , Necrosis , Neutrófilos/efectos de los fármacos , Fagocitosis/efectos de los fármacos , Tiempo de Protrombina , Conejos , Piel/irrigación sanguínea , Piel/patología , Enfermedades de la Piel/inducido químicamente , Trombocitopenia/sangre , Factor de von Willebrand/análisis
19.
J Phys Chem B ; 109(51): 24489-94, 2005 Dec 29.
Artículo en Inglés | MEDLINE | ID: mdl-16375452

RESUMEN

Monte Carlo simulations have been performed for ion distributions outside a single globular macroion and for a pair of macroions, in different salt solutions. The model that we use includes both electrostatic and van der Waals interactions between ions and between ions and macroions. Simulation results are compared with the predictions of the Ornstein-Zernike equation with the hypernetted chain closure approximation and the nonlinear Poisson-Boltzmann equation, both augmented by pertinent van der Waals terms. Ion distributions from analytical approximations are generally very close to the simulation results. This demonstrates that properties that are related to ion distributions in the double layer outside a single interface can to a good approximation be obtained from the Poisson-Boltzmann equation. We also present simulation and integral equation results for the mean force between two globular macroions (with properties corresponding to those of hen-egg-white lysozyme protein at pH 4.3) in different salt solutions. The mean force and potential of mean force between the macroions become more attractive upon increasing the polarizability of the counterions (anions), in qualitative agreement with experiments. We finally show that the deduced second virial coefficients agree quite well with experimental results.


Asunto(s)
Simulación por Computador , Iones/química , Muramidasa/química , Termodinámica , Animales , Embrión de Pollo , Concentración de Iones de Hidrógeno , Método de Montecarlo , Distribución de Poisson , Electricidad Estática
20.
Biophys Chem ; 117(3): 217-24, 2005 Oct 03.
Artículo en Inglés | MEDLINE | ID: mdl-15963625

RESUMEN

The relative effectiveness of different anions in crystallizing proteins follows a reversed Hofmeister sequence for pHpI. The phenomenon has been known almost since Hofmeister's original work but it has not been understood. It is here given a theoretical explanation. Classical electrolyte and double layer theory deals only with electrostatic forces acting between ions and proteins. Hydration and hydration interactions are dealt with usually only in terms of assumed hard core models. But there are, at and above biological salt concentrations, other non-electrostatic (NES) ion-specific forces acting that are ignored in such modeling. Such electrodynamic fluctuation forces are also responsible for ion-specific hydration. These missing forces are variously comprehended under familiar but generally unquantified terms, typically, hydration, hydrogen bonding, pi-electron-cation interactions, dipole-dipole, dipole-induced dipole and induced dipole-induced dipole forces and so on. The many important body electrodynamic fluctuation force contributions are accessible from extensions of Lifshitz theory from which, with relevant dielectric susceptibility data on solutions as a function of frequency, the forces can be extracted quantitatively, at least in principle. The classical theories of colloid science that miss such contributions do not account for a whole variety of ion-specific phenomena. Numerical results that include these non-electrostatic forces are given here for model calculations of the force between two model charge-regulated hen-egg-white protein surfaces. The surfaces are chosen to carry the same charge groups and charge density as the protein. What emerges is that for pHpI (where anions are co-ions) the forces increase in the order NaCl

Asunto(s)
Proteínas/química , Fenómenos Biomecánicos , Concentración de Iones de Hidrógeno , Iones/química , Modelos Biológicos , Soluciones
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