Claudio J Margulis

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This is the second in a set of two articles where we describe our newly developed scheme to predict conformations of complex oligosaccharides in solution. We apply our fast sugar conformation prediction tool to the case of two complex human milk oligosaccharides LNF-1 and LND-1. As described in detail in the first paper, our protocol initially delivers a(More)
Ionic liquids are subjects of intense current interest within the physical chemistry community. A great deal of progress has been made in just the past five years toward identifying the factors that cause these salts to have low melting points and other useful properties. Supramolecular structure and organization have emerged as important and complicated(More)
In this article we show that, analyzed in a barycentric reference frame, the deviation in conductivity measured directly from impedance experiments with respect to that estimated indirectly from NMR diffusion experiments has different origins in electrolyte solutions and pure salts. In the case of electrolyte solutions, the momentum conservation law is(More)
In this work, we investigate the slow dynamics of 1-butyl-3-methylimidazolium hexafluorophosphate, a very popular room-temperature ionic solvent. Our study predicts the existence of heterogeneity in the liquid and shows that this heterogeneity is the underlying microscopic cause for the recently reported "red-edge effect" (REE) observed in the study of(More)
In two recent back to back articles(Xia et al., J Chem Theory Comput 3:1620-1628 and 1629-1643, 2007a, b) we have started to address the problem of complex oligosaccharide conformation and folding. The scheme previously presented was based on exhaustive searches in configuration space in conjunction with Nuclear Overhauser Effect (NOE) calculations and the(More)
Reactive oxygen species (ROS) have important functions in cell signaling and, when present at overly high levels, may cause oxidation of important biological molecules. Kinetic models to study diffusion of ROS inside of mitochondria often assume dynamics similar to that in solution. However, it is well-known that separation of proteins in the cytosol or(More)
This article reports on the implementation of J coupling calculations in our recently developed Fast Sugar Structure Prediction Software (FSPS). The FSPS combines a smart and exhaustive algorithm to search through conformational space with the calculation of different experimental nuclear magnetic resonance observables to establish the conformation of(More)
This paper is the first in a series of two articles where we report the development of fast sugar structure prediction software (FSPS). To the best of our knowledge, this is the first automated tool for the systematic study of conformations of complex oligosaccharides in solution. In contrast to previously developed molecular builders such as POLYS(More)
We performed molecular dynamics simulations of the collapse of a two-domain protein, the BphC enzyme, into a globular structure to examine how water molecules mediate hydrophobic collapse of proteins. In the interdomain region, liquid water persists with a density 10 to 15% lower than in the bulk, even at small domain separations. Water depletion and(More)
Temporal and topic contingencies between child and mother speech are reported at 2 achievements in language development in the second year. Measured against their respective baseline rates of speech, children were most likely to talk before mother speech and mothers most likely to talk after child speech. This pattern, evident at both language achievements,(More)