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This paper presents a numerical method to compute all possible conformations of distance-constrained molecular loops, i.e., loops where some interatomic distances are held fixed, while others can vary. The method is general (it can be applied to single or multiple intermingled loops of arbitrary topology) and complete (it isolates all solutions, even if(More)
The conformational preferences of peptides of the type, Ac-X-Y-NHMe, where X and Y = Ala, cage and Pro, were studied by means of computational techniques within the framework of a molecular mechanics approach. For each of the eight peptide analogues, extensive conformational searches were carried out using molecular dynamics (MD) and simulated annealing(More)
The present study was undertaken to examine the structural features that may be important to explain the immunogenicity of the (110-121) peptide sequence (FWRGDLVFDFQV) of VP3 capsid protein of hepatitis A virus. A conformational analysis of the preferred conformations by CD and molecular mechanics was carried out. Present results suggest that the(More)
On sabbatical leave at the Instituto de Ciencias Nucleares, UNAM ABSTRACT We have obtained a Hα position-velocity cube from Fabry-Pérot interfero-metric observations of the HH 110 flow. We analyze the results in terms of anisotropic wavelet transforms, from which we derive the spatial distribution of the knots as well as their characteristic sizes (along(More)
The exact processes by which interstellar matter condenses to form young stars are of great interest, in part because they bear on the formation of planets like our own from the material that fails to become part of the star. Theoretical models suggest that ejection of gas during early phases of stellar evolution is a key mechanism for removing excess(More)
The present report regards a computational study aimed at assessing the conformational profile of the four stereoisomers of the peptide Ace-Pro-c3Phe-NMe, previously reported to exhibit beta-turn structures in dichloromethane with different type I/type II beta-turn profiles. Molecular systems were represented at the molecular mechanics level using the(More)
The current paradigm of star formation through accretion disks, and magnetohydrodynamically driven gas ejections, predicts the development of collimated outflows, rather than expansion without any preferential direction. We present radio continuum observations of the massive protostar W75N(B)-VLA 2, showing that it is a thermal, collimated ionized wind and(More)
The present work is a combined structural study, using Nuclear Magnetic Resonance (NMR) and Molecular Dynamics(MD), of the amidated and the free acid forms of substance P in water and methanol. The results obtained using both approaches were compared in order to characterize the structural features of both peptides in solution. From the NMR experiments it(More)