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Biomedical subjects

Jayanth R Banavar

Publications and source records attributed to Jayanth R Banavar.

At least 37 records · Page 2Linked to original sources
PubMed2004

Geometry and symmetry presculpt the free-energy landscape of proteins.

We present a simple physical model that demonstrates that the native-state folds of proteins can emerge on the basis of considerations of geometry and symmetry. We show that the inherent anisotropy of a chain molecule, the geometrical and energetic constraints placed by the hydrogen bonds and sterics, and hydrophobicity are sufficient to yield a free-energy landscape with broad minima even for a homopolymer. These minima correspond to marginally compact structures comprising the menu of folds that proteins choose from to house their native states in. Our results provide a general framework for understanding the common characteristics of globular proteins.

Anisotropy↗
PubMed2004

Recognition of coarse-grained protein tertiary structure.

A model of the protein backbone is considered in which each residue is characterized by the location of its C(alpha) atom and one of a discrete set of conformal (phi, psi) states. We investigate the key differences between a description that offers a locally precise fit to known backbone structures and one that provides a globally accurate fit to protein structures. Using a statistical scoring scheme and threading, a protein's local best-fit conformation is highly recognizable, but its global structure cannot be directly determined from an amino acid sequence. The incorporation of information about the conformal states of neighboring residues along the chain allows one to accurately translate the local structure into a global structure. We present a two-step algorithm, which recognizes up to 95% of the tested protein native-state structures to within a 2.5 A root mean square deviation.

Algorithms↗
PubMed2004

Network structures from selection principles.

We present an analysis of the topologies of a class of networks which are optimal in terms of the requirements of having as short a route as possible between any two nodes while yet keeping the congestion in the network as low as possible. Strikingly, we find a variety of distinct topologies and novel phase transitions between them on varying the number of links per node. Our results suggest that the emergence of the topologies observed in nature may arise both from growth mechanisms and the interplay of dynamical mechanisms with a selection process.

Journal Article↗
PubMed2004

Scale-free behavior and universality in random fragmentation and aggregation.

Two distinct mechanisms underlying the existence of power-law distributions are presented: the distribution is stationary under the process of merging and splitting of classes and the distribution of the entities under study is invariant under changes of the classification scheme. We provide an explanation for the ubiquitous inverse n relationship in the species abundance relationship in ecology and the 1/n(2) distribution of company sizes based on the minimum impact principle.

Journal Article↗
PubMed2004

Neutral theory: the stability of forest biodiversity.

The unified neutral theory of biodiversity and biogeography provides a dynamic null hypothesis for the assembly of natural communities. It is also useful for understanding the influence of speciation, extinction, dispersal and ecological drift on patterns of relative species abundance, species-area relationships and phylogeny. Clark and McLachlan argue that neutral drift is inconsistent with the palaeorecord of stability in fossil pollen assemblages of the Holocene forests of southern Canada. We show here that their analysis is based on a partial misunderstanding of neutral theory and that their data alone cannot unambiguously test its validity.

Biodiversity↗
PubMed2003

Neutral theory and relative species abundance in ecology.

The theory of island biogeography asserts that an island or a local community approaches an equilibrium species richness as a result of the interplay between the immigration of species from the much larger metacommunity source area and local extinction of species on the island (local community). Hubbell generalized this neutral theory to explore the expected steady-state distribution of relative species abundance (RSA) in the local community under restricted immigration. Here we present a theoretical framework for the unified neutral theory of biodiversity and an analytical solution for the distribution of the RSA both in the metacommunity (Fisher's log series) and in the local community, where there are fewer rare species. Rare species are more extinction-prone, and once they go locally extinct, they take longer to re-immigrate than do common species. Contrary to recent assertions, we show that the analytical solution provides a better fit, with fewer free parameters, to the RSA distribution of tree species on Barro Colorado Island, Panama, than the lognormal distribution.

Animals↗
PubMed2003

Assembly of protein tertiary structures from secondary structures using optimized potentials.

We present a simulated annealing-based method for the prediction of the tertiary structures of proteins given knowledge of the secondary structure associated with each amino acid in the sequence. The backbone is represented in a detailed fashion whereas the sidechains and pairwise interactions are modeled in a simplified way, following the LINUS model of Srinivasan and Rose. A perceptron-based technique is used to optimize the interaction potentials for a training set of three proteins. For these proteins, the procedure is able to reproduce the tertiary structures to below 3 A in root mean square deviation (rmsd) from the PDB targets. We present the results of tests on twelve other proteins. For half of these, the lowest energy decoy has a rmsd from the native state below 6 A and, in 9 out of 12 cases, we obtain decoys whose rmsd from the native states are also well below 5 A.

Amino Acids↗
PubMed2003

Extensional rupture of model non-Newtonian fluid filaments.

We present molecular dynamics computer simulations of filaments of a model non-Newtonian liquid stretched in a uniaxial deformation to the point of breaking. The liquid consists of Lennard-Jones monomers bound into chains of 100 monomers by nonlinear springs, and several different constant-velocity and constant-strain-rate deformations are considered. Generally we observe nonuniform extensions originating in an interplay between the stretching forces and elastic and capillary restoring mechanisms, leading to highly uneven shapes and alternating stretched and unstretched regions of liquid. Except at the fastest pulling speeds, the filaments continue to thin indefinitely and break only when depleted of molecules, rather than due to common viscoelastic rupture mechanisms.

Journal Article↗
PubMed2002

Molecular dynamics simulations of crystallization of hard spheres.

We have carried out molecular dynamics simulations of the crystallization of hard spheres modeling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of gravitational forces, polydispersity, and of bounding walls on the phase structure. The simulations employed an extensive exclusive particle grid method and the type and degree of crystalline order was studied in two independent ways: by the structure factor, as in experiments, and through local rotational invariants. We present quantitative comparisons of the nucleation rates of monodisperse and polydisperse hard-sphere systems and benchmark them against experimental results. We show how the presence of bounding walls leads to wall-induced nucleation and rapid crystallization, and discuss the role of gravity on the dynamics of crystallization.

Journal Article↗
PubMed2002

Effects of pore walls and randomness on phase transitions in porous media.

We study spin models within the mean field approximation to elucidate the topology of the phase diagrams of systems modeling the liquid-vapor transition and the separation of 3He-4He mixtures in periodic porous media. These topologies are found to be identical to those of the corresponding random field and random anisotropy spin systems with a bimodal distribution of the randomness. Our results suggest that the presence of walls (periodic or otherwise) are a key factor determining the nature of the phase diagram in porous media.

Journal Article↗
PubMed2002

Anisotropic effective interactions in a coarse-grained tube picture of proteins.

Recent studies have shown that a coarse-grained description of a protein backbone represented as a tube of non-zero thickness captures many of the common characteristics of small globular proteins. Here we argue that such a physical picture leads to a prediction of inherently anisotropic amino acid interactions. In order to test this prediction, we have carried out an extensive analysis of a data bank made up of 600 proteins with low sequence homology and covering many different three-dimensional folds. This analysis, based on the study of the geometrical properties of the vectors joining next-nearest neighbor C(alpha) atoms along the chain, shows clearly that when amino acids are in contact, the distribution of their relative orientations is not random but exhibits peaks at specific angles whose values reflect, in general, the tubular nature of proteins and, more specifically, the nature of the secondary structure motifs, which are the building blocks of protein structures. Our results suggest that the incorporation of the relative orientation of amino acids in contact could play a vital role in simplified coarse-grained schemes for determining effective interaction parameters for use in folding, threading, and docking.

Amino Acids↗
PubMed2002

Prediction of protein secondary structures from conformational biases.

We use LINUS (the "Local Independently Nucleated Units of Structure"), a procedure developed by Srinivasan and Rose, to provide a physical interpretation of and predict the secondary structures of proteins. The secondary structure type at a given site is identified by the largest conformational bias during short simulations. We examine the rate of successful prediction as a function of temperature and the interaction window. At high temperatures, there is a large propensity for the establishment of beta-strands whereas alpha-helices appear only when the temperature is lower than a certain threshold value. It is found that there exists an optimal temperature at which the correct secondary structures are predicted most accurately. We find that this temperature is close to the peak temperature of the specific heat. Changing the interaction window or carrying out longer simulations approaching equilibrium lead to little change in the optimal success rate. Our findings are in accord with the observation by Srinivasan and Rose that the secondary structures are mainly determined by local interactions and appear in the early stage of folding.

Computer Simulation↗
PubMed2002

Diffusion, peer pressure, and tailed distributions.

We present a general, physically motivated nonlinear and nonlocal advection equation in which the diffusion of interacting random walkers competes with a local drift arising from a kind of peer pressure. We show, using a mapping to an integrable dynamical system, that on varying a parameter the steady-state behavior undergoes a transition from the standard diffusive behavior to a localized stationary state characterized by a tailed distribution. Finally, we show that recent empirical laws on economic growth can be explained as a collective phenomenon due to peer pressure interaction.

Economics↗
PubMed2002

Supply-demand balance and metabolic scaling.

It is widely accepted that metabolic rates scale across species approximately as the 3/4 power of mass in most if not all groups of organisms. Metabolic demand per unit mass thus decreases as body mass increases. Metabolic rates reflect both the ability of the organism's transport system to deliver metabolites to the tissues and the rate at which the tissues use them. We show that the ubiquitous 3/4 power law for interspecific metabolic scaling arises from simple, general geometric properties of transportation networks constrained to function in biological organisms. The 3/4 exponent and other observed scaling relationships follow when mass-specific metabolic demands match the changing delivery capacities of the network at different body sizes. Deviation from the 3/4 exponent suggests either inefficiency or compensating physiological mechanisms. Our conclusions are based on general arguments incorporating the minimum of biological detail and should therefore apply to the widest range of organisms.

Energy Metabolism↗
PubMed2002

Geometry and physics of proteins.

A conceptual framework for understanding the protein folding problem has remained elusive in spite of many significant advances. We show that geometrical constraints imposed by chain connectivity, compactness, and the avoidance of steric clashes can be encompassed in a natural way using a three-body potential and lead to a selection in structure space, independent of chemical details. Strikingly, secondary motifs such as hairpins, sheets, and helices, which are the building blocks of protein folds, emerge as the chosen structures for segments of the protein backbone based just on elementary geometrical considerations.

Biophysical Phenomena↗