Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (101)-water interface and its relation to dissolution as a function of solution pH and ionic strength.

Two hypotheses for the dissolution of SiO2 in ionic solutions are investigated via ab initio molecular dynamics (AIMD) simulations. The hypotheses are (1) that the presence of ions induces orientations in H2O molecules at the surface, which favor proton transfer to bridging oxygen (BO) atoms, and (2) the presence of ions induces stronger H-bonding between terminal hydroxyl (TH) groups and BO atoms, allowing proton transfer. It is found that the model structures produced by density functional theory simulations do not support the former hypothesis and are more consistent with the latter.

Transvaginal hydrolaparoscopy (THL) in diagnosing infertility.

INTRODUCTION: In recent years novel gynecological diagnostic methods have emerged. One of them is transvaginal hydrolaparoscopy (THL). This method allows endoscopic visualization of the organs within the women pelvis accessed through the posterior fornix of the vagina (Veress's needle was used) and with peritoneal distension by saline. OBJECTIVE: To evaluate a THL as a new technique for diagnosing pelvic pathology. METHODS AND RESULTS: In years 2002-2004, 56 patients underwent THL due to primary (40 cases) or secondary (16 cases) infertility (age 20-40). None of the patients had any history of previous pelvic surgery and all had normal findings on gynecological examination and vaginal sonography. The quality of the pelvic pictures was satisfactory in all cases. In the infertile group we observed in 42.8% cases of no macroscopic changes, in 57.2% some form of pelvic pathology ; 28.6% of demonstrated endometriosis, and 28.6% had tubal occlusion. There were no complications during or after the operation. CONCLUSIONS: THL is well-tolerated and accepted by the patients. THL is a safe, simple and inexpensive diagnostic method for pelvic pathology and infertility.

Xenobiotics in vitro: the influence of L-cystine, pantothenat, and miliacin on metabolic and proliferative capacity of keratinocytes.

To investigate the effect of cell growth-stimulating agents on human epidermal keratinocytes, we exposed monolayers of normal human keratinocytes derived from foreskin to different concentrations of the amino acid L-cystine, the member of the vitamin B family D-pantothenat, the phytosterol miliacin, and a combination thereof in keratinocyte growth medium. As a test system for the metabolic capacity, we used the activity of mitochondrial deyhdrogenases as measured by XTT, and for the cell proliferation, we determined the BrdU-uptake. The additives, active ingredients of the hair growth drug PRIORIN, were added in the presence of fully supplemented keratinocyte growth medium or a deficient medium without L-cystine, L-methionine, L-histidin, D-pantothenat, epidermal growth factor, and bovine pituary gland extract. Deficient medium itself reduced the metabolic capacity of keratinocytes to 35% compared with keratinocytes in fully supplemented growth medium. In deficient medium cell, proliferation was not measurable. Increasing doses of L-cystine restored the reduced metabolic capacity from 46% (0.009 mg/L) to 54% (0.09 mg/L) and 92% (0.45 mg/L) in deficient medium. Addition of D-pantothenat (0.43 mg/L) enhanced the metabolic capacity to 150% only in fully supplemented growth medium, compared with untreated controls with growth medium. Miliacin (6 mg/mL) increased not only the metabolic capacity (162%) but also stimulated cell proliferation (215%) as measured by BrdU-uptake in growth medium. The combination of all three additives increased the metabolic capacity (245%) synergistically in growth medium. We were able to show effects of D-panthenol, L-lysine, and miliacin on proliferation and metabolic capacity of keratinocyte monocell culture, which was further increased by combination of the three substances. These basic results suggest a beneficial effect on keratinocyte growth and stimulation by products combining these substances (e.g., Priorin). Furthermore, this work emphasizes the suitability of keratinocyte monolayers for pharmacological testings.

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.

A comprehensive picture of the interface between aqueous solutions and the (110) surface of rutile (alpha-TiO2) is being developed by combining molecular-scale and macroscopic approaches, including experimental measurements, quantum calculations, molecular simulations, and Gouy-Chapman-Stern models. In situ X-ray reflectivity and X-ray standing-wave measurements are used to define the atomic arrangement of adsorbed ions, the coordination of interfacial water molecules, and substrate surface termination and structure. Ab initio calculations and molecular dynamics simulations, validated through direct comparison with the X-ray results, are used to predict ion distributions not measured experimentally. Potentiometric titration and ion adsorption results for rutile powders having predominant (110) surface expression provide macroscopic constraints of electrical double layer (EDL) properties (e.g., proton release) which are evaluated by comparison with a three-layer EDL model including surface oxygen proton affinities calculated using ab initio bond lengths and partial charges. These results allow a direct correlation of the three-dimensional, crystallographically controlled arrangements of various species (H2O, Na+, Rb+, Ca2+, Sr2+, Zn2+, Y3+, Nd3+) with macroscopic observables (H+ release, metal uptake, zeta potential) and thermodynamic/electrostatic constraints. All cations are found to be adsorbed as "inner sphere" species bonded directly to surface oxygen atoms, while the specific binding geometries and reaction stoichiometries are dependent on ionic radius. Ternary surface complexes of sorbed cations with electrolyte anions are not observed. Finally, surface oxygen proton affinities computed using the MUSIC model are improved by incorporation of ab initio bond lengths and hydrogen bonding information derived from MD simulations. This multitechnique and multiscale approach demonstrates the compatibility of bond-valence models of surface oxygen proton affinities and Stern-based models of the EDL structure, with the actual molecular interfacial distributions observed experimentally, revealing new insight into EDL properties including specific binding sites and hydration states of sorbed ions, interfacial solvent properties (structure, diffusivity, dielectric constant), surface protonation and hydrolysis, and the effect of solution ionic strength.

Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations.

Enthalpies of transfer at 300 K of various partitioning processes were calculated in order to study the suitability of 3D force fields for the calculation of partitioning constants. A 3D fulvic acid (FA) model of dissolved organic carbon (DOC) was built in a MM+ force field using AMI atomic charges and geometrical optimization (GO). 3,5-Dichlorobiphenyl (PCB14), 4,4'-dichlorobiphenyl (PCB15), 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane (PPDDT) and 2-chloro-4-ethylamino-6-isopropylamino-s-triazine (Atrazine) were inserted into different sites and their interaction energies with FA were calculated. Energies of hydration were calculated and subtracted from FA-contaminant interactions of selected sites. The resulting values for the enthalpies of transfer from water to DOC were 2.8, -1.4, -6.4 and 0.0 kcal/mol for PCB 14, PCB15, PPDDT and Atrazine, respectively. The value of PPDDT compared favorably with the experimental value of -5.0 kcal/mol. Prior to this, the method was studied by the calculation of the enthalpies of vaporization and aqueous solution using various force fields. In the MM + force field GO predicted enthalpies of vaporization deviated by +0.7 (PCB14), +3.6 (PCB15) and -0.7 (PPDDT)kcal/mol from experimental data, whereas enthalpies of aqueous solution deviated by -3.6 (PCB14), +5.8 (PCB15) and +3.7 (PPDDT) kcal/mol. Only for PCB14 the wrong sign of this enthalpy value was predicted. Potential advantages and limitations of the approach were discussed.

[Clinical analysis of 1300 family deliveries]. / Analiza kliniczna przebiegu 1300 porodów rodzinnych.

We presented the course of 1300 family deliveries and their comparison with the control group. We stated the elongation of the first stage of delivery (correspondingly 7 hours 10 minutes and 4 hours 10 minutes) and the second stage of delivery (70 minutes and 25 minutes). At the same time we observed that the obstetric procedures were much limited, especially the indication for caesarean sections (correspondingly 2.7% and 5.4%), and the general condition of new-borns estimated immediately after delivery according to Apgar scale was better too. The bad and poor general condition (estimated from 1 to 6 points) in the group of family deliveries was observed in 4.4% cases in comparison with 6.2% in the control group.

[A case of acranial fetus with placenta partially grown into the bony cranium in pregnancy complicated by carotid artery aneurysm]. / Przypadek plodu bezczaszkowego z czesciowo wrosnietym lozyskiem w kosci czaszki w ciazy powiklanej tetniakiem tetnicy szyjnej wspólnej lewej.

It was shown in this paper rarely appearing fetus defect namely,acranial fetus with placenta growing into the osteocranium. The aneurysm of the left carotid artery in the mother was the second complication in this pregnancy what was the indication to finish the pregnancy by cesarean section. The symptoms of osteocranium destruction caused by the trophoblast were not identified. The appearance of so heavy a CNS defect could be associated with deficiency of vitamin compounds particularly folic acid in the periconception period.

[The role of transvaginal ultrasonography in early diagnosis of ectopic ovarian pregnancy]. / Rola ultrasonografii dopochwowej we wczesnym wykrywaniu ciazy jajnikowej.

Ovarian pregnancy is very rare finding occurring with frequency 1:2500 to 1:40,000 of pregnancies. The main method of early diagnosis is transvaginal ultrasonography. The image of ovary tumor is highly characteristic with double hyperechogenic ring surrounding small hypoechogenic field. The case of 28 old woman was described. Early diagnosis and ovariectomy were performed.

[Verification of KTG recording in states of perinatal partial asphyxia using fetal capillary blood pH]. / Weryfikacja zapisu KTG w stanach zagrozenia niedotlenieniem okoloporodowym oznaczaniem pH krwi wlosniczkowej plodu.

We analysed 91 cases of pH-metric verifications of pre-pathological and pathological cardiotocograms, which suggested imminent perinatal partial asphyxia. In 50% of cases there was no need for medical intervention, this groups of patients delivered vaginally and newborns were in good condition. In 80% pH value well correlated with state of newborn at birth. Pre-pathological cardiotocograms showed mainly variable decelerations, pH value didn't show acidosis and afterbirth umbilical cord collision was stated. In pathological cardiotocograms we observed mainly late decelerations, pH value showed fetal acidosis which coexisted with placental insufficiency in prolonged gestation.

[Microstructure of placenta and activity of some respiratory enzymes --in pregnancy with treated and untreated fetal intrauterine hypotrophy syndrome]. / Mikrostruktura lozyska i zachowanie sie w nim aktywnosci wybranych enzymów oddechowych--w ciazy z nieleczonym i leczonym zespolem--wewnatrzmacicznej hipotrofii plodowej.

The cases of fetal intrauterine hypotrophy syndrome were subjected to rest, dietetic and pharmacological treatment which included intravenous infusions of low molecular Dekstrane, intramuscular injections of Synacthen-Depot, Sadamine and Partusisten. The clear improvement of selected parameters of placenta efficiency during the management was observed. It included: mean increase of blood serum oxytocinase activity about 2.1 U, mean increase of quantity of estrogens excreted in 24-hour urine about 4.1 mg/24 hours, mean decrease of term-stabile alkaline phosphatase activity in blood serum about 16 U. The comparison of the state of hypotrophic newborns found in the group with hypotrophy treated during the course of pregnancy with the group of untreated hypotrophy permits to conclude: statistically significant more rarefied occurrence of newborns of low values according to Apgar scale, hypoglycemia, acidosis, anemia as well as respiratory distress syndrome and five-fold diminished perinatal mortality. It was demonstrated a clear correlation between many parameters of structure and activity of oxygenizing enzymes of placentae existed between the group with treated and untreated hypotrophy.

Voltammetric behaviour of the chromium(III)-5-sulphosalicylate complex.

Voltammetric studies have been made of solutions containing the chromium(III)-5-sulphosalicylate complex (CrL) in the presence of 5-sulphosalicylic acid and 0.5M sodium perchlorate. The electrochemical behaviour of the chromium complex indicates that an adsorption-electroreduction process predominates at higher concentrations of CrL, which is important from a practical point of view.

Arterial blood pressure response in conscious rabbits to administration of C-terminal fragment of substance P into the cerebral ventricles, intravenously and intragastrically.

The blood pressure was measured in the common carotid artery in a cutaneous bridge in conscious rabbits. The synthetic hexapeptide SP6-11 of C-terminal fragment of Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2 (Substance P) was administered to animals accustomed to the experimental environment in three separate trials: into the cerebral ventricles, intravenously and intragastrically. Introduction of 2 nmol/kg hexapeptide into the cerebral ventricles via a chronically implanted cannula in the lateral ventricle caused an increase in the blood pressure, reaching a peak 10 min after administration. This maximum increase averaged 34.5 mmHg. Intravenous injection of 2 nmol/kg caused after 1 min a rapid fall in the blood pressure, the decrease averaging 42.7 mmHg at this time. Administration of 2 mg/kg into the stomach caused a slight decrease in blood pressure. Although the decrease was only slight it was statistically significant after 10 min.