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Protein Eng Des Sel ; 2019 Dec 02.
Artigo em Inglês | MEDLINE | ID: mdl-31788684


Anionic surfactants denature proteins at low millimolar concentrations, yet little is known about the underlying molecular mechanisms. Here, we undertake 1-µs-long atomistic molecular dynamics simulations of the denaturation of acyl coenzyme A binding protein (ACBP) and compare our results with previously published and new experimental data. Since increasing surfactant chain length is known to lead to more rapid denaturation, we studied denaturation using both the medium-length alkyl chain surfactant sodium dodecyl sulfate (SDS) and the long alkyl chain surfactant sodium hexadecyl sulfate (SHS). In silico denaturation on the microsecond timescale was not achieved using preformed surfactant micelles but required ACBP to be exposed to monomeric surfactant molecules. Micellar self-assembly occurred together with protein denaturation. To validate our analyses, we calculated small-angle X-ray scattering spectra of snapshots from the simulations. These agreed well with experimental equilibrium spectra recorded on ACBP-SDS mixtures with similar compositions. Protein denaturation occurs through the binding of partial micelles to multiple preferred binding sites followed by the accretion of surfactant monomers until these partial micelles merge to form a mature micelle and the protein chain is left disordered on the surface of the micelle. While the two surfactants attack in a similar fashion, SHS's longer alkyl chain leads to a more efficient denaturation through the formation of larger clusters that attack ACBP, a more rapid drop in native contacts, a greater expansion in size, as well as a more thorough rearrangement of hydrogen bonds and disruption of helices.

J Phys Chem B ; 123(4): 948-953, 2019 Jan 31.
Artigo em Inglês | MEDLINE | ID: mdl-30620593


A molecular dynamics study was done to reveal the adsorption properties of sodium dioctyl sulfosuccinate (AOT) bilayers on gold Au(111) surfaces. Examining the rotational mobility of AOT molecules, we track that the correlation time of AOT molecules on the adsorbed layer is much higher. The data estimating the diffusive motion of AOT molecule show a substantially lower rate of diffusion (∼10-10 cm2/s) in the adsorbed layers in comparison to other ones. The results show that an adsorbed layer is more rigid, whereas the outer layers undergo considerable lateral and vertical fluctuations.

Anesth Analg ; 121(3): 709-15, 2015 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-26287299


BACKGROUND: The incidence, severity, and duration of postoperative oxygen desaturation in the general surgical population are poorly characterized. We therefore used continuous pulse oximetry to quantify arterial oxygen saturation (SpO2) in a cross-section of patients having noncardiac surgery. METHODS: Oxygen saturation, blinded to clinicians, was recorded at 1-minute intervals in patients >45 years old for up to 48 hours after noncardiac surgery in 1250 patients from Cleveland Clinic Main Campus and 250 patients from the Juravinski Hospital. We determined (1) the cumulative minutes of raw minute-by-minute values below various hypoxemic thresholds; and (2) the contiguous duration of kernel-smoothed (sliding window) values below various hypoxemic thresholds. Finally, we compared our blinded continuous values with saturations recorded during routine nursing care. RESULTS: Eight hundred thirty-three patients had sufficient data for analyses. Twenty-one percent had ≥10 min/h with raw SpO2 values <90% averaged over the entire recording duration; 8% averaged ≥20 min/h <90%; and 8% averaged ≥5 min/h <85%. Prolonged hypoxemic episodes were common, with 37% of patients having at least 1 (smoothed) SpO2 <90% for an hour or more; 11% experienced at least 1 episode lasting ≥6 hours; and 3% had saturations <80% for at least 30 minutes. Clinical hypoxemia, according to nursing records, measured only in Cleveland Clinic patients (n = 594), occurred in 5% of the monitored patients. The nurses missed 90% of smoothed hypoxemic episodes in which saturation was <90% for at least one hour. CONCLUSIONS: Hypoxemia was common and prolonged in hospitalized patients recovering from noncardiac surgery. The SpO2 values recorded in medical records seriously underestimated the severity of postoperative hypoxemia.

Hipóxia/diagnóstico , Oximetria/tendências , Complicações Pós-Operatórias/diagnóstico , Idoso , Estudos Transversais , Feminino , Humanos , Hipóxia/sangue , Masculino , Pessoa de Meia-Idade , Oximetria/métodos , Complicações Pós-Operatórias/sangue , Estudos Prospectivos , Método Simples-Cego
Langmuir ; 29(1): 29-37, 2013 Jan 08.
Artigo em Inglês | MEDLINE | ID: mdl-23215450


Using atomic level simulation we aimed to investigate various intermediate phases of the long chain alkyl sulfonate/water system. Overall, about 800 ns parallel molecular dynamics simulation study was conducted for a surfactant/water system consisting of 128 sodium pentadecyl sulfonate and 2251 water molecules. The GROMACS software code with united atom force field was applied. Despite some differences, the analysis of main structural parameters is in agreement with X-ray experimental findings. The mechanism of self-assembly of SPDS molecules was also examined. At T = 323 K we obtained both tilted fully interdigitated and liquid crystalline-like disordered hydrocarbon chains; hence, the presence of either gel phase that coexists with a lamellar phase or metastable gel phase with fraction of gauche configuration can be assumed. Further increase of temperature revealed that the system underwent a transition to a lamellar phase, which was clearly identified by the presence of fully disordered hydrocarbon chains. The transition from gel-to-fluid phase was implemented by simulated annealing treatment, and the phase transition point at T = 335 K was identified. The surfactant force field in its presented set is surely enabled to fully demonstrate the mechanism of self-assembly and the behavior of phase transition making it possible to get important information around the phase transition point.

Alcanossulfonatos/química , Simulação de Dinâmica Molecular , Água/química , Estrutura Molecular , Tensoativos/química
J Colloid Interface Sci ; 358(1): 175-81, 2011 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-21334633


We have performed a 15 ns molecular dynamics simulation of inverse sodium dodecyl sulfate (SDS) micelles in a mixed toluene/pentanol solvent in the absence and presence of a cationic polyelectrolyte, i.e. poly(diallyldimethylammonium chloride) (PDADMAC). The NAMD code and CHARMM force field were used. During the simulation time, the radii of SDS inverse micelles changed and the radii of the water droplets have been calculated. The behavior of SDS hydrocarbon chains has been characterized by calculating the orientation order parameter and the chain average length. The water droplet properties (water flow, water molecules displacement) have been examined. In summary the MD simulations indicate a more rigid and ordered surfactant film due to the formation of a polyelectrolyte palisade layer in full agreement with the experimental findings, e.g. the viscosity increase and shift of the percolation boundary.

J Phys Chem B ; 113(5): 1303-10, 2009 Feb 05.
Artigo em Inglês | MEDLINE | ID: mdl-19175342


We have performed a 50 ns of molecular dynamics study of poly(diallyldimethylammonium chloride) (PDADMAC)/sodium dodecyl sulfate (SDS)/decanol/water systems. The influence of the cationic polyelectrolyte on the anionic SDS-based lamellar liquid crystalline system was investigated. The main structural parameters have been calculated and compared with experimental data. We obtain two types of PDADMAC conformation, a more folded structure A and a structure B where the PDADMAC molecule is adsorbed at the anionic head groups of the surfactant molecules. The polyelectrolyte-induced coexistence of two lamellar phases at a concentration of 2-3% of PDADMAC is observed, which is in agreement with experimental findings.

Álcoois Graxos/química , Polietilenos/química , Compostos de Amônio Quaternário/química , Dodecilsulfato de Sódio/química , Água/química , Simulação por Computador , Eletrólitos/química , Enxofre/química