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1.
Clín. investig. ginecol. obstet. (Ed. impr.) ; 50(1): 100816-100816, Ene-Mar. 2023. ilus, tab
Artigo em Espanhol | IBECS | ID: ibc-214989

RESUMO

Introducción: El tumor uterino que recuerda al tumor de los cordones sexuales del ovario (UTROSCT) es un tumor muy infrecuente de histogénesis incierta, incluido en la actual clasificación de tumores del estroma endometrial de la Organización Mundial de la Salud. Principales síntomas y/o hallazgos clínicos: Mujer de 48 años, sin antecedentes de interés, acudió a consulta por hipermenorreas en los últimos ciclos. La exploración ginecológica era normal. Diagnósticos principales, intervenciones terapéuticas y resultados: El estudio ecográfico mostró una lesión nodular submucosa de 26×21mm. Se le realizó histeroscopia diagnóstica, identificándose un mioma submucoso no accesible para extirpación ambulatoria. Se llevó a cabo histeroscopia quirúrgica procediéndose a miomectomía con asa de diatermia. Histológicamente se observó tejido muscular liso masivamente infiltrado por células de poco citoplasma con diferenciación glandular positivas con citoqueratinas, interpretándose como fragmentos de pared miometrial infiltrados por carcinoma. Se le realizó estudio de extensión e histerectomía. En la pieza quirúrgica no se identificó neoplasia residual. Se revaluó la biopsia previa y se amplió el estudio inmunohistoquímico, observándose positividad para marcadores de los cordones sexuales, epiteliales y musculares lisos. Ante estos hallazgos, el diagnóstico definitivo fue UTROSCT. Conclusión: El UTROSCT muestra generalmente un comportamiento benigno. Sin embargo, se considera de potencial maligno incierto, debido a que presenta una baja tasa de recurrencias y metástasis excepcionales. Desde el punto de vista histopatológico es importante reconocer esta entidad, ya que su histológica es variada imitando una amplia gama de tumores tanto benignos como malignos, por lo que es necesario realizar estudio inmunohistoquímico para su correcto diagnóstico.(AU)


Introduction: Uterine tumour resembling ovarian sex cord tumour (UTROSCT) is a very rare tumour of uncertain histogenesis, included in the current classification of endometrial stromal tumours of the World Health Organization. Main symptoms and/or clinical findings: 48-year-old woman with no history of interest, consulted for hypermenorrhoea in recent cycles. The gynaecological examination was normal. Main diagnoses, therapeutic interventions, and results: The ultrasound study showed a submucosal nodular lesion of 26×21mm. A diagnostic hysteroscopy was performed, identifying a submucosal myoma not accessible for outpatient removal. Surgical hysteroscopy was performed, proceeding to myomectomy with loop diathermy. Histologically, smooth muscle tissue was observed massively infiltrated by cells with scant cytoplasm and positive glandular differentiation for cytokeratins, interpreted as fragments of the myometrial wall infiltrated by carcinoma. An extension study and hysterectomy were performed. No residual neoplasia was identified in the surgical piece. A previous biopsy was re-evaluated and an immunohistochemical study was extended, showing positivity for sexual cord, epithelial, and smooth muscle markers. Given these findings, the definitive diagnosis was UTROSCT. Conclusion: UTROSCT generally shows benign behaviour. However, it is considered to be of uncertain malignant potential, due to its low rate of recurrence and rare metastases. From the histopathological point of view, it is important to recognize this entity, since its histology is varied, mimicking a wide range of tumours, both benign and malignant, making it necessary to perform an immunohistochemical study for its correct diagnosis.(AU)


Assuntos
Humanos , Feminino , Pessoa de Meia-Idade , Neoplasias Uterinas , Útero , Imuno-Histoquímica , Pacientes Internados , Exame Físico , Neoplasias , Ginecologia
2.
J Mol Biol ; 432(9): 2930-2948, 2020 04 17.
Artigo em Inglês | MEDLINE | ID: mdl-31877325

RESUMO

This article is intended to be an overview of the current possibilities offered by hydrodynamic methods in the calculation of properties and prediction of the behavior of biomacromolecules in solution. First, we briefly cover the experimental techniques, mentioning their fundamentals and current status. Using a tutorial approach, we provide basic hints to understand conceptual aspects of macromolecular hydrodynamics which underlie the instrumental methods and the modeling and computational procedures. The description is focused on the bead model methodology as implemented in the HYDRO suite of computer programs. For rigid particles, we cover simple models, such as ellipsoids and cylinders, to the most detailed models with atomic resolution. The fundamentals and applicability of the basic random coil and wormlike models for flexible particles are also briefly described. In addition to the simple linear, more or less flexible chain, flexibility may appear in other more specific forms. These cases can be treated by Monte Carlo and Brownian simulation methods, for which computational tools are also available. Finally, we present in some detail the applicability of these tools for unfolded and intrinsically disordered proteins. For the particular case of partially disordered proteins comprising both globular domains and flexible linkers or tails, solution properties can be accurately predicted, and this validation makes the methodology quite promising for future work.


Assuntos
Biologia Computacional/métodos , Substâncias Macromoleculares/química , Simulação por Computador , Hidrodinâmica , Modelos Moleculares , Método de Monte Carlo , Software
3.
Ginecol Obstet Mex ; 84(3): 164-71, 2016 Mar.
Artigo em Espanhol | MEDLINE | ID: mdl-27424442

RESUMO

BACKGROUND: Fetal macrosomia is birth weight of 4,000 grams or more, regardless of gestational age, in Mexico representing about 5.4%. Associated with multiple demographic, physiological, metabolic and genetic factors of each population. OBJECTIVE: Determine the risk factors associated with the development of fetal macrosomia in patients without gestational diabetes mellitus. METHODS: Retrospective, descriptive and comparative study of patients who came to delivery from January 2012 to June 2014, 88 patients, 23 patients with diagnosis of macrosomia, and 65 patients without macrosomia without gestational diabetes mellitus were included. RESULTS: An incidence of fetal macrosomia of 18.6%. Risk factors such as parity, history of fetal macrosomia, maternal age, maternal height more to 1.70 meters showed no difference, the percentage of overweight 105% showed 69% vs 52% on the control group and gestational diabetes screening altered that present 30.4 vs 20%. CONCLUSIONS: Increased incidence of macrosomia was demonstrated in patients with metabolic factors such as the percentage of overweight and screening altered gestational diabetes mellitus, as they showed higher prevalence in the study group, all modifiable with preconception nutritional management and during pregnancy, to reduce initial weight and weight gain, improved fasting and postprandial blood glucose in patients with positive screening and negative tolerance curve carbohydrates to maintain fetal growth curve with in the percentiles.


Assuntos
Macrossomia Fetal/epidemiologia , Adolescente , Adulto , Diabetes Gestacional , Feminino , Humanos , Gravidez , Estudos Retrospectivos , Fatores de Risco , Adulto Jovem
4.
Ginecol Obstet Mex ; 84(3): 172-9, 2016 Mar.
Artigo em Espanhol | MEDLINE | ID: mdl-27424443

RESUMO

BACKGROUND: The vulvar cancer is the fourth more frequent neoplasia after the endometrial, cervix and ovarian cancer. Normally, it has been related to old women of ages from 70 to 80 years old. Rarely, it has been detected cases in adult or young women. However, its incidence has been increased in the last years and in more early years. It is for this change in the incidence and its appearance in early years why a possible etiology has been looked for, opening different hypothesis that go from that related to the HPV to those that study an inflammatory chronic process as the basis for the carcinogenesis. CLINICAL CASE: In this article, it has been presented the case of a woman who is 34 years old with negative VPH that made her debut with epidermoid carcinoma of the vulva moderately different and on purpose of the case, we do a revision of the literature existent. CONCLUSIONS: Vulvar cancer diagnosed in young women as in older, but with different trends, risk factors and natural history. The case reported here escapes the theories studied so far so needed new lines of inquiry to investigate this form of presentation young woman, without HPV infection.


Assuntos
Carcinoma de Células Escamosas , Neoplasias Vulvares , Adulto , Carcinoma de Células Escamosas/patologia , Carcinoma de Células Escamosas/cirurgia , Feminino , Humanos , Infecções por Papillomavirus , Neoplasias Vulvares/patologia , Neoplasias Vulvares/cirurgia
5.
Ginecol Obstet Mex ; 84(2): 112-21, 2016 Feb.
Artigo em Espanhol | MEDLINE | ID: mdl-27323417

RESUMO

BACKGROUND: Uterine fibroids are the most common gynecological tumors; the prevalence increases with age. They can cause symptoms (20-50%). Myomectomy is an alternative for women who wish to preserve their fertility, increased risk of blood loss and longer operative time. Since 2000, a significant number of surgeons have performed occlusion of uterine arteries prior to myomectomy successfully. CASE REPORT: We report the case of a 24-year-old patient, with a history of premature birth; and starts her condition after obstetric event with abnormal uterine bleeding and postcoital bleeding, accompanied by intense, oppressive and stabbing abdominal pain and increased ab-dominal volume. At physical examination an enlarged abdominal wall by a tumor involving, abdominal pain on palpation, at the gynecological examination: frankly enlarged uterus, about 25 x 20 cm, painful and tenderness. Prior to myomectomy, uterine externalization takes place and proceeds to dearterialization of uterine arteries under the García-González technique, removing the tumor without complications, with an estimated 100 cc bleeding. The bilateral uterine artery ligation, is one of the methods used to re-duce intraoperative blood loss. It is a quick, simple technique, whose theoretical basis is that 90% of the irrigation of the uterus comes from the uterine arteries.


Assuntos
Leiomioma/cirurgia , Artéria Uterina/cirurgia , Miomectomia Uterina/métodos , Neoplasias Uterinas/cirurgia , Dor Abdominal/etiologia , Perda Sanguínea Cirúrgica/prevenção & controle , Feminino , Humanos , Leiomioma/patologia , Ligadura , Neoplasias Uterinas/patologia , Adulto Jovem
6.
J Agric Food Chem ; 61(26): 6187-97, 2013 Jul 03.
Artigo em Inglês | MEDLINE | ID: mdl-23750994

RESUMO

No information exists on the proanthocyanidin content of pear-jujube (Ziziphus jujuba Mill) fruit, their polymeric types and sizes, and their self-aggregation, or on the effect of different water deficit levels during the fruit maturation period on these compounds. Two trimers, two tetramers, and six B type procyanidin pentamers were identified and quantified for the first time. Water deficit increased the content of procyanidins of low molecular mass, improving their potential bioavailability and possible physiological effects on human health. The tendency of procyanidins to self-aggregate was similar in the edible portion and pit, and was not affected by water deficit. The procyanidin content of fruit from well watered trees increased during domestic cold storage, whereas the fruits from trees suffering severe water stress lost some of their procyanidin content.


Assuntos
Antioxidantes/metabolismo , Biflavonoides/biossíntese , Catequina/biossíntese , Qualidade dos Alimentos , Armazenamento de Alimentos , Frutas/metabolismo , Proantocianidinas/biossíntese , Água/metabolismo , Ziziphus/metabolismo , Adesividade , Antioxidantes/análise , Antioxidantes/química , Biflavonoides/análise , Biflavonoides/química , Catequina/análise , Catequina/química , Secas , Frutas/química , Frutas/crescimento & desenvolvimento , Proantocianidinas/análise , Proantocianidinas/química , Espanha , Propriedades de Superfície , Ziziphus/química , Ziziphus/crescimento & desenvolvimento
7.
J Chem Theory Comput ; 9(3): 1678-85, 2013 Mar 12.
Artigo em Inglês | MEDLINE | ID: mdl-26587628

RESUMO

The possibility of validating structures of intrinsically disordered proteins against solution properties is a goal that would be most helpful in the understanding of their function. We have devised a scheme for the prediction of solution properties of partially disordered proteins that comprise one or more ordered domains, along with flexible tails or linkers. A very simple, coarse-grained, residue-level model, which is easily parametrized using available structural information, along with previously developed tools for the simulation of solution conformation and dynamics, allows the prediction of properties like sedimentation coefficients, relaxation times, and X-ray or neutron scattering. This is demonstrated for a variety of partially disordered proteins, for which well-characterized solution properties are very accurately evaluated, with predictions falling in most cases within experimental errors.

8.
Eur Phys J E Soft Matter ; 35(12): 9806, 2012 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-23239268

RESUMO

The calculation of the translational diffusion coefficient of a single flexible polymer chain in dilute solution can be basically addressed either a) within the Einstein theory (calculating the time autocorrelation function of the macromolecule center of mass), or b) within the Kirkwood and Riseman theory for irreversible processes of macromolecules in solution. The equations of the latter theory can be solved employing different approximations that give rise to different values of the diffusion coefficient. In general, the value of the diffusion coefficient obtained through the different theories and approaches varies slightly depending on polymer features like flexibility. In this paper, we evaluate the most common procedures to compute the diffusion coefficient of flexible macromolecules via computer simulation and the difference between the values obtained.

11.
Biophys J ; 101(4): 892-8, 2011 Aug 17.
Artigo em Inglês | MEDLINE | ID: mdl-21843480

RESUMO

Here we extend the ability to predict hydrodynamic coefficients and other solution properties of rigid macromolecular structures from atomic-level structures, implemented in the computer program HYDROPRO, to models with lower, residue-level resolution. Whereas in the former case there is one bead per nonhydrogen atom, the latter contains one bead per amino acid (or nucleotide) residue, thus allowing calculations when atomic resolution is not available or coarse-grained models are preferred. We parameterized the effective hydrodynamic radius of the elements in the atomic- and residue-level models using a very large set of experimental data for translational and rotational coefficients (intrinsic viscosity and radius of gyration) for >50 proteins. We also extended the calculations to very large proteins and macromolecular complexes, such as the whole 70S ribosome. We show that with proper parameterization, the two levels of resolution yield similar and rather good agreement with experimental data. The new version of HYDROPRO, in addition to considering various computational and modeling schemes, is far more efficient computationally and can be handled with the use of a graphical interface.


Assuntos
Aminoácidos/metabolismo , Hidrodinâmica , Modelos Moleculares , Proteínas/química , Proteínas/metabolismo , Aminoácidos/química , Chaperonina 60/metabolismo , Imunoglobulina M/metabolismo , Substâncias Macromoleculares/metabolismo , Peso Molecular , Subunidades Ribossômicas/metabolismo , Software , Soluções , Urease/metabolismo
12.
Prog. obstet. ginecol. (Ed. impr.) ; 54(5): 261-267, mayo 2011. tab, ilus
Artigo em Espanhol | IBECS | ID: ibc-142948

RESUMO

Introducción: El carcinoma de trompa de Falopio primario (CTFP) constituye la neoplasia maligna menos frecuente del aparato genital femenino. Su incidencia es mayor entre la cuarta y la sexta década de la vida. Debido a su baja prevalencia y a su sintomatología inespecífica, el diagnóstico de esta enfermedad raramente se realiza antes de la cirugía. Objetivo: El principal objetivo de esta revisión ha sido conocer la forma de presentación y evolución del CTFP. Para ello se han analizado los casos de CTFP ocurridos en el Hospital General Universitario de Albacete desde el año 2000. Material y métodos: Hemos realizado un estudio descriptivo retrospectivo que incluye una serie de 5 casos de CTFP tratados en nuestro centro. Resultados: La edad media de las pacientes en el momento del diagnóstico es de 55 años. El síntoma más frecuente ha sido la hemorragia genital. En una de las pacientes, a pesar de que el diagnóstico de CTFP se realiza de manera post-operatoria, se sospechó un CTFP con las pruebas diagnósticas previas a la cirugía. El examen histopatológico reveló 3 casos de adenocarcinomas de tipo seroso y 2 de tipo endometrioide. La citología de líquido peritoneal fue positiva en el 80% de los casos. En cuanto al estadio clínico, 2 pacientes se encontraban en estadio I, 2 en estadio II y sólo un caso en estadio III. El seguimiento medio de estas pacientes ha sido de 31 meses, produciéndose recidiva en 3 de los 5 casos, a nivel local, dentro del primer año tras el diagnóstico. Conclusiones: ElCTFP, aunque es una entidad rara, no podemos olvidarlo ante una paciente con hidromenorrea, dolor abdominal, masa anexial y alteraciones citológicas cervicovaginales y/o endometriales (AU)


Introduction: Primary fallopian tube carcinoma (PFTC) is the rarest of all gynecologic cancers. It frequently occurs between fourth and sixth decade of life. Because of its low prevalence and its unspecific symptoms, PFTC is rarely diagnosed before surgery. Objetive: The main objective of this study is to analyze the patients who were diagnosed of PFTC in the General Hospital of Albacete between 2000 and 2009. Material and methods: We present a retrospective descriptive study involving 5 patients with PFTC treated in our hospital. Results: The average age of the patients at the moment of diagnosis is 55 years. The most frequent symptom has been the vaginal bleeding. In one of the patients, although the diagnosis of PFTC was done postoperative, we suspected PFTC with the preoperative study. Histopathological examination revealed 3 cases of serous adenocarcinoma and 2 cases of endometroid adenocarcinoma. Peritoneal cytology was positive in 80% of the cases. As far as the surgical staging is concerned, 2 patients were diagnosed in stage I, 2 patients in stage II and only one patient in stage III. The average follow has been 31 months, appearing recurrence in 3 of the 5 cases during the first year, as a local recurrence. Conclusion: Although PFTC is a very rare malignancy, it should be suspected in a patient with vaginal bleeding, abdominal pain, adnexal mass and abnormalities of cervical or endometrial cytologies (AU)


Assuntos
Feminino , Humanos , Gravidez , Tubas Uterinas/anormalidades , Tubas Uterinas/lesões , Carcinoma/patologia , Hemorragia Uterina/sangue , Hemorragia Uterina/metabolismo , Genitália Feminina/lesões , Neoplasias Ovarianas/patologia , Neoplasias Ovarianas/terapia , Adenocarcinoma/metabolismo , Literatura de Revisão como Assunto , Tubas Uterinas/metabolismo , Tubas Uterinas/patologia , Carcinoma/metabolismo , Hemorragia Uterina/complicações , Hemorragia Uterina/genética , Genitália Feminina , Neoplasias Ovarianas/tratamento farmacológico , Neoplasias Ovarianas/reabilitação , Adenocarcinoma/complicações , Estudos Retrospectivos
13.
Methods ; 54(1): 115-23, 2011 May.
Artigo em Inglês | MEDLINE | ID: mdl-21163355

RESUMO

The calculation of hydrodynamic and other solution properties from structural information (size and shape or flexibility) of macromolecules and nanoparticles is feasible thanks to existing theories and computational tools. Here we review our recent advances in the inverse problem of extracting structural information from those properties. The concepts of equivalent radii and ratios of radii are particularly useful in global-fitting structural analysis, when one has to treat simultaneously with various properties, eventually for a series of samples. Based on the equivalent radii or their ratios, we define target functions that measure the adequacy of a given structure to fit a set of experimental properties. Structural determination is carried out by minimization of those target functions. We review a variety of examples. Some of them refer to the simple, yet important models like ellipsoids, cylinders and wormlike chains, whose structure is determined by optimization of the model parameters. In other, more complex cases, properties are calculated with computational tools like programs in the HYDRO suite. We have devised other tools to make the structure optimization from the results of those calculations in a quite direct, simple and systematic manner.


Assuntos
Substâncias Macromoleculares/química , Modelos Químicos , Nanopartículas/química , Ultracentrifugação/métodos , Simulação por Computador , Hidrodinâmica , Conformação Molecular , Software
14.
J Phys Condens Matter ; 22(49): 494104, 2010 Dec 15.
Artigo em Inglês | MEDLINE | ID: mdl-21406770

RESUMO

A formalism is developed for the Kerr constant of particles composed of subunits whose electro-optical properties have axial symmetry. A protocol is devised for the calculation of the Kerr constant from the dipole moments and the electrical and optical polarizabilities of the subunits. The conformational average is required if the particle is flexible. Based on that formalism, the Kerr constant of semiflexible, wormlike chains is calculated with the help of a discrete version to which the previous formalism is applied. The required conformational averages are evaluated by means of Monte Carlo simulation. Thus we obtain expressions for the Kerr constant of wormlike particles over the whole range of conformations.

15.
Eur Biophys J ; 39(3): 361-70, 2010 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-19093107

RESUMO

We present a scheme, based on existing and newly developed computational tools, for the determination of the overall conformation of biological macromolecules composed by domains or subunits, using from such structural determination easily available solution properties. In a multi-scale approach, atomic-level structures are used to provide simple shapes for the subunits, which are put together in a coarse grained model, with a few parameters that determine the overall shape of the macromolecule. Computer programs, like those in the HYDRO suite that evaluate the properties of either atomic or coarse-grained models. In this paper we present a new scheme for a global fit of multiple properties, implemented in a new computer program, HYDROFIT, which interfaces with the programs of the HYDRO suite to find an optimum, best-fitting structure in a robust but simple way. The determination of the overall structure of the native antibody IgG3, bearing a long hinge, and that of the hingeless mutant m15 is presented to test and confirm the validity of this simple, systematic and efficient scheme.


Assuntos
Imunoglobulina G/química , Modelos Químicos , Software , Computadores , Fragmentos Fab das Imunoglobulinas/química , Fragmentos Fab das Imunoglobulinas/genética , Fragmentos Fc das Imunoglobulinas/química , Fragmentos Fc das Imunoglobulinas/genética , Imunoglobulina G/genética , Mutação , Conformação Proteica , Água/química
16.
Cir. pediátr ; 21(1): 27-31, ene. 2008. ilus, tab
Artigo em Es | IBECS | ID: ibc-64175

RESUMO

Los tumores de glándulas salivares son infrecuentes en niños, afectando el 80% a la parótida y presentando una mayor proporción de malignidad que en adultos. Revisamos 8 casos en menores de 15 años tratados en nuestro hospital, atendiendo a sus antecedentes, expresividad clínica, tipo tumoral, diagnóstico, tratamiento empleado y seguimiento. Todos debutaron con masa parotídea asintomática y de crecimiento lento a una edad entre 10 meses y 14 años. Cuatro fueron adenomas pleomorfos, dos angiomas capilares, un quiste epidérmico y un carcinomamioepitelial. Destacamos la excepcionalidad del carcinoma por su rareza y por el alto grado de malignidad expresado. Se realizó punción-aspiración con aguja fina en cuatro pacientes, siendo concluyente sólo en tres. En todos se practicó tumorectomía, excepto en el carcinoma mioepitelialy en uno de los adenomas pleomorfos recidivado, en los que se realizó parotidectomía total. Los tumores malignos de la parótida son clínicamente indistinguibles de los benignos, por lo que ante toda masa palpable en la zona parotídea deberíamos establecer un diagnóstico sin demora. El tratamiento de elección es la exéresis quirúrgica con márgenes amplios, siendo otros tratamientos coadyuvantes poco útiles en niños (AU)


The tumors of the salivary glands are infrequent in children, and parotid gland is involved in 80% of them. When a salivary gland tumor is present, the chance of malignancy is greater in the child than in the adult. We reviewed 8 cases identified in patients aged 14 years and younger in our hospital, analyzing its antecedents, signs and symptoms, histological features, diagnosis, treatment and evolution. All the patients displayed preauricular painless, non-inflammatory and slow-growing masses to an age between 10 months and 14 years. Four of them were pleomorphic adenomas, two haemangiomas, one epidermal cysts and onemyoepithelial carcinoma. We emphasize the exceptional nature of the carcinoma for its rareness and for the high degree of malignancy expressed. We made a fine needle aspiration biopsy in four cases but they were conclusive only in three. All were treated by surgical resection of the tumour except for the myoepithelial carcinoma and the recurrent pleomorphic adenoma that were treated by total parotidectomy. The malignant tumours of the parotid gland are clinically indistinguishable of the benign ones, thus when any palpable mass appears in the zone of the parotid gland, an accurate diagnosis should be made without delay. The treatment of choice is the surgical excision with wide margins, being other adjuvant treatments less useful to this age that in the adult age (AU)


Assuntos
Humanos , Masculino , Feminino , Criança , Lactente , Pré-Escolar , Neoplasias Parotídeas/diagnóstico , Neoplasias Parotídeas/cirurgia , Carcinoma/complicações , Recidiva Local de Neoplasia/diagnóstico , Biópsia por Agulha/métodos , Carcinoma/cirurgia , Glândula Parótida/patologia , Glândula Parótida/cirurgia , Glândula Parótida
17.
Biomacromolecules ; 8(8): 2464-75, 2007 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-17645309

RESUMO

The equivalent radius for any solution property is the radius of a spherical particle having the same value of solution property as that of the macromolecule under consideration. Equivalent radii for different properties present a dependence on size and shape that are more similar than the values of the properties themselves. Furthermore, the ratios of equivalent radii of two properties depend on the conformation (shape or flexibility), but not on the absolute sizes. We define equivalent radii and their ratios, and describe their evaluation for some common models of rigid and flexible macromolecules. Using radii and ratios, we have devised procedures to fit macromolecular models to experimental properties, allowing the determination of the model parameters. Using these quantities, we can construct target functions for an equilibrated, unbiased optimization. The procedures, which have been implemented in public-domain computer programs, are illustrated for rigid, globular proteins, and the rodlike tobacco mosaic virus, and for semiflexible, wormlike heparin molecules.


Assuntos
Substâncias Macromoleculares/química , Modelos Químicos , Modelos Moleculares , Simulação por Computador , Heparina/química , Conformação Molecular , Tamanho da Partícula , Conformação Proteica , Proteínas/química , Software , Soluções
18.
Colloids Surf B Biointerfaces ; 56(1-2): 4-15, 2007 Apr 15.
Artigo em Inglês | MEDLINE | ID: mdl-17125977

RESUMO

This paper reviews some theories, and computational and simulation procedures available for the calculation of the time-course of electro-optic properties of particles in solution. For rigid particles, the time evolution of the properties is directly related to their rotational diffusion; therefore, the computational procedures for the calculation of hydrodynamic properties find a direct application in electro-optics. Several of such computational procedures, based on bead models, are reviewed. For flexible particles, the simultaneous effects the external field and the flexibility can be treated with Brownian dynamics simulation. We illustrate the various procedures, with applications to rigid bent rods and flexible, wormlike or hinged rods, trying to show how the absence or presence of flexibility, and its kind, influences the dynamic electro-optic properties, which are therefore valuable sources of information about the conformation of macromolecules and nanoparticles.


Assuntos
Coloides/química , Modelos Químicos , Movimento (Física) , Nanopartículas/química , Soluções/química , Birrefringência , Chaperoninas/química , Dicroísmo Circular , Biologia Computacional , Simulação por Computador , Difusão , Elasticidade , Humanos , Imunoglobulina G/química , Substâncias Macromoleculares/química , Muramidase/química , Óptica e Fotônica
20.
Biophys Chem ; 116(2): 121-8, 2005 Jul 01.
Artigo em Inglês | MEDLINE | ID: mdl-15950824

RESUMO

A computer program, MULTIHYDRO, has been constructed for the calculation of hydrodynamic coefficients and other solution properties of multiple possible conformations of a bead model. With minimal additional programming to describe the model under study, this program interfaces efficiently with HYDRO for the calculation of solution properties, including hydrodynamic coefficients, radius of gyration, covolume, etc. A useful application is the conformation search of rigid macromolecules, because many possible conformations can be evaluated in a single run of the program. In this paper we also pay attention to the properties of flexible macromolecules, in the so-called Monte Carlo rigid-body approximation, which is virtually exact for the simpler solution properties. The theoretical aspects of the procedure are described, and we show how MULTIHYDRO can be employed for this calculation. However, for flexible molecules, a more general simulation scheme is importance-sampling Monte Carlo generation. We describe how this procedure is implemented in another computer program, MONTEHYDRO. Examples of the usage of these tools are provided.


Assuntos
Modelos Moleculares , Método de Monte Carlo , Software , Soluções/química , Substâncias Macromoleculares/química
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