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Rajiv R P Singh

Publications and source records attributed to Rajiv R P Singh.

9 recordsLinked to original sources
PubMed2006

Numerical linked-cluster approach to quantum lattice models.

We present a novel algorithm that allows one to obtain temperature dependent properties of quantum lattice models in the thermodynamic limit from exact diagonalization of small clusters. Our numerical linked-cluster approach provides a systematic framework to assess finite-size effects and is valid for any quantum lattice model. Unlike high temperature expansions, which have a finite radius of convergence in inverse temperature, these calculations are accurate at all temperatures provided the range of correlations is finite. We illustrate the power of our approach studying spin models on kagomé, triangular, and square lattices.

Journal Article↗
PubMed2006

A mechanism for copper inhibition of infectious prion conversion.

We employ ab initio electronic structure calculations to obtain two structural models for copper bound in the strongest binding site of the noninfectious form of the prion protein. The models are compatible with available experimental constraints from electron spin resonance data. The bending of the peptide backbone attendant with the copper binding is not compatible with the requisite straight beta-strand backbone structure for the same sequence contained in two recently proposed models of the prion protein structure in its infectious form. We hypothesize that copper binding at this site is protective against conversion to the infectious form, discuss experimental data that appear to support and conflict with our hypothesis, and propose tests using recombinant prion protein, genetically modified cultured neurons, and transgenic mice.

Animals↗
PubMed2006

Anomalous excitation spectra of frustrated quantum antiferromagnets.

We use series expansions to study the excitation spectra of spin-1/2 antiferromagnets on anisotropic triangular lattices. For the isotropic triangular lattice model (TLM), the high-energy spectra show several anomalous features that differ strongly from linear spin-wave theory (LSWT). Even in the Néel phase, the deviations from LSWT increase sharply with frustration, leading to rotonlike minima at special wave vectors. We argue that these results can be interpreted naturally in a spinon language and provide an explanation for the previously observed anomalous finite-temperature properties of the TLM. In the coupled-chains limit, quantum renormalizations strongly enhance the one-dimensionality of the spectra, in agreement with experiments on Cs2CuCl4.

Journal Article↗
PubMed2004

Lateral organization of cholesterol molecules in lipid-cholesterol assemblies.

We present results of an off-lattice simulation of a two-component planar system, as a model for lateral organization of cholesterol molecules in lipid-cholesterol assemblies. We explore the existence of "superlattice" structures even in fluid systems, in the absence of an underlying translational long-range order, and study their coupling to hexatic or bond-orientational order. We discuss our results in context of geometric superlattice theories and "condensation complexes" in understanding a variety of experiments in artificial lipid-cholesterol assemblies.

Biophysics↗
PubMed2004

Modeling amyloid beta-peptide insertion into lipid bilayers.

Inspired by recent suggestions that the Alzheimer's amyloid beta peptide (Abeta) can insert into cell membranes and form harmful ion channels, we model insertion of the 40- and 42-residue forms of the peptide into cell membranes using a Monte Carlo code which is specific at the amino acid level. We examine insertion of the regular Abeta peptide as well as mutants causing familial Alzheimer's disease, and find that all but one of the mutants change the insertion behavior by causing the peptide to spend more simulation steps in only one leaflet of the bilayer. We also find that Abeta42, because of the extra hydrophobic residues relative to Abeta40, is more likely to adopt this conformation than Abeta40 in both wild-type and mutant forms. We argue qualitatively why these effects happen. Here, we present our results and develop the hypothesis that this partial insertion increases the probability of harmful channel formation. This hypothesis can partly explain why these mutations are neurotoxic simply due to peptide insertion behavior. We further apply this model to various artificial Abeta mutants which have been examined experimentally, and offer testable experimental predictions contrasting the roles of aggregation and insertion with regard to toxicity of Abeta mutants. These can be used through further experiments to test our hypothesis.

Algorithms↗
PubMed2003

Spectral weight contributions of many-particle bound States and continuum.

Cluster expansion methods are developed for calculating the spectral weight contributions of multiparticle excitations--continuum and bound states--to high orders. A complete 13th order calculation is carried out for the alternating Heisenberg chain. For lambda=0.27, relevant to the material Cu(NO3)(2).2.5D(2)O, we present detailed spectral weights for the two-triplet continuum and all bound states. We also examine the variation of the relative weights of one- and two-particle states with bond alternation from the dimerized to the uniform chain limit.

Journal Article↗
PubMed2003

Simulations of oligomeric intermediates in prion diseases.

We extend our previous stochastic cellular automata-based model for two-dimensional (areal) aggregation of prion proteins on neuronal surfaces. The new anisotropic model allows us to simulate both strong beta-sheet and weaker attachment bonds between proteins. Constraining binding directions allows us to generate aggregate structures with the hexagonal lattice symmetry found in recently observed in vitro experiments. We argue that these constraints on rules may correspond to underlying steric constraints on the aggregation process. We find that monomer-dominated growth of the areal aggregate is too slow to account for some observed doubling-time-to-incubation-time ratios inferred from data, and so consider aggregation dominated by relatively stable but noninfectious oligomeric intermediates. We compare a kinetic theory analysis of oligomeric aggregation to spatially explicit simulations of the process. We find that with suitable rules for misfolding of oligomers, possibly due to water exclusion by the surrounding aggregate, the resulting oligomeric aggregation model maps onto our previous monomer aggregation model. Therefore it can produce some of the same attractive features for the description of prion incubation time data. We propose experiments to test the oligomeric aggregation model.

Algorithms↗
PubMed2002

Spinons in a crossed-chains model of a 2D spin liquid.

Using the random phase approximation, we show that a crossed-chains model of spin-1/2 Heisenberg chains with frustrated interchain couplings has a nondimerized spin-liquid ground state in 2D, with deconfined spinons as the elementary excitations. The results are confirmed by a bosonization study, which shows that the system is an example of a "sliding Luttinger liquid." In an external field, the system develops an incommensurate field-induced long-range order with a finite transition temperature.

Journal Article↗