Benson Kalahar - Academia.edu (original) (raw)
Papers by Benson Kalahar
2009 Fifth IEEE International Conference on e-Science, 2009
Operating the electrical power grid to prevent power blackouts is a complex task. An important as... more Operating the electrical power grid to prevent power blackouts is a complex task. An important aspect of this is contingency analysis, which involves understanding and mitigating potential failures in power grid elements such as transmission lines. When taking into account the potential for multiple simultaneous failures (known as the N-x contingency problem), contingency analysis becomes a massively computational task. In this paper we describe a novel hybrid computational approach to contingency analysis. This approach exploits the unique graph processing performance of the Cray XMT in conjunction with a conventional massively parallel compute cluster to identify likely simultaneous failures that could cause widespread cascading power failures that have massive economic and social impact on society. The approach has the potential to provide the first practical and scalable solution to the N-x contingency problem. When deployed in power grid operations, it will increase the grid operator's ability to deal effectively with outages and failures with power grid components while preserving stable and safe operation of the grid. The paper describes the architecture of our solution and presents preliminary performance results that validate the efficacy of our approach.
The Journal of Physical Chemistry B, 2009
The conversion of a nucleic acid from single strands to double strands is thought to involve slow... more The conversion of a nucleic acid from single strands to double strands is thought to involve slow nucleation followed by fast double-strand propagation. Here, for RNA double-strand propagation, we propose an atomic resolution reaction mechanism. This mechanism, called the stack-ratchet, is based on data-mining of three-dimensional structures and on available thermodynamic information. The stack-ratchet mechanism extends and adds detail to the classic zipper model proposed by Porschke (Porschke, D. Biophysical Chemistry 1974, 2, pp. 97-101). Porschke's zipper model describes the addition of a base pair to a nucleated helix in terms of a single type of elementary reaction; a concerted process in which the two bases, one from each strand, participate in the transition state. In the stack-ratchet mechanism proposed here a net base-pairing step consists of two elementary reactions. Motions of only one strand are required to achieve a given transition state. One elementary reaction preorganizes and stacks the 3' single-strand, driven by base--base stacking interactions. A second elementary reaction stacks the 5' strand and pairs it with the preorganized 3' strand. In the stack-ratchet mechanism, a variable length 3' stack leads the single-strand/double-strand junction. The stack-ratchet mechanism is not a two-state process. A base can be (i) unstacked and unpaired, (ii) stacked and paired, or (ii) stacked and unpaired (only on the 3' strand). The data suggests that helices of DNA and of RNA do not propagate by similar mechanisms.
Molecular Biology and Evolution, 2009
We describe a method to establish chronologies of ancient ribosomal evolution. The method uses st... more We describe a method to establish chronologies of ancient ribosomal evolution. The method uses structure-based and sequence-based comparison of the large subunits (LSUs) of Haloarcula marismortui and Thermus thermophilus. These are the highest resolution ribosome structures available and represent disparate regions of the evolutionary tree. We have sectioned the superimposed LSUs into concentric shells, like an onion, using the site of peptidyl transfer as the origin (the PT-origin). This spherical approximation combined with a shell-by-shell comparison captures significant information along the evolutionary time line revealing, for example, that sequence and conformational similarity of the 23S rRNAs are greatest near the PT-origin and diverge smoothly with distance from it. The results suggest that the conformation and interactions of both RNA and protein can be described as changing, in an observable manner, over evolutionary time. The tendency of macromolecules to assume regular secondary structural elements such as A-form helices with Watson-Crick base pairs (RNA) and a-helices and b-sheets (protein) is low at early time points but increases as time progresses. The conformations of ribosomal protein components near the PT-origin suggest that they may be molecular fossils of the peptide ancestors of ribosomal proteins. Their abbreviated length may have proscribed formation of secondary structure, which is indeed nearly absent from the region of the LSU nearest the PT-origin. Formation and evolution of the early PT center may have involved Mg 2þ -mediated assembly of at least partially single-stranded RNA oligomers or polymers. As one moves from center to periphery, proteins appear to replace magnesium ions. The LSU is known to have undergone large-scale conformation changes upon assembly. The T. thermophilus LSU analyzed here is part of a fully assembled ribosome, whereas the H. marismortui LSU analyzed here is dissociated from other ribosomal components. Large-scale conformational differences in the 23S rRNAs are evident from superimposition and prevent structural alignment of some portions of the rRNAs, including the L1 stalk.
e-Science and Grid Computing, 2009
Operating the electrical power grid to prevent power black-outs is a complex task. An important a... more Operating the electrical power grid to prevent power black-outs is a complex task. An important aspect of this is contingency analysis, which involves understanding and mitigating potential failures in power grid elements such as transmission lines. When taking into account the potential for multiple simultaneous failures (known as the N-x contingency problem), contingency analysis becomes a massively computational task. In
2009 Fifth IEEE International Conference on e-Science, 2009
Operating the electrical power grid to prevent power blackouts is a complex task. An important as... more Operating the electrical power grid to prevent power blackouts is a complex task. An important aspect of this is contingency analysis, which involves understanding and mitigating potential failures in power grid elements such as transmission lines. When taking into account the potential for multiple simultaneous failures (known as the N-x contingency problem), contingency analysis becomes a massively computational task. In this paper we describe a novel hybrid computational approach to contingency analysis. This approach exploits the unique graph processing performance of the Cray XMT in conjunction with a conventional massively parallel compute cluster to identify likely simultaneous failures that could cause widespread cascading power failures that have massive economic and social impact on society. The approach has the potential to provide the first practical and scalable solution to the N-x contingency problem. When deployed in power grid operations, it will increase the grid operator's ability to deal effectively with outages and failures with power grid components while preserving stable and safe operation of the grid. The paper describes the architecture of our solution and presents preliminary performance results that validate the efficacy of our approach.
The Journal of Physical Chemistry B, 2009
The conversion of a nucleic acid from single strands to double strands is thought to involve slow... more The conversion of a nucleic acid from single strands to double strands is thought to involve slow nucleation followed by fast double-strand propagation. Here, for RNA double-strand propagation, we propose an atomic resolution reaction mechanism. This mechanism, called the stack-ratchet, is based on data-mining of three-dimensional structures and on available thermodynamic information. The stack-ratchet mechanism extends and adds detail to the classic zipper model proposed by Porschke (Porschke, D. Biophysical Chemistry 1974, 2, pp. 97-101). Porschke's zipper model describes the addition of a base pair to a nucleated helix in terms of a single type of elementary reaction; a concerted process in which the two bases, one from each strand, participate in the transition state. In the stack-ratchet mechanism proposed here a net base-pairing step consists of two elementary reactions. Motions of only one strand are required to achieve a given transition state. One elementary reaction preorganizes and stacks the 3' single-strand, driven by base--base stacking interactions. A second elementary reaction stacks the 5' strand and pairs it with the preorganized 3' strand. In the stack-ratchet mechanism, a variable length 3' stack leads the single-strand/double-strand junction. The stack-ratchet mechanism is not a two-state process. A base can be (i) unstacked and unpaired, (ii) stacked and paired, or (ii) stacked and unpaired (only on the 3' strand). The data suggests that helices of DNA and of RNA do not propagate by similar mechanisms.
Molecular Biology and Evolution, 2009
We describe a method to establish chronologies of ancient ribosomal evolution. The method uses st... more We describe a method to establish chronologies of ancient ribosomal evolution. The method uses structure-based and sequence-based comparison of the large subunits (LSUs) of Haloarcula marismortui and Thermus thermophilus. These are the highest resolution ribosome structures available and represent disparate regions of the evolutionary tree. We have sectioned the superimposed LSUs into concentric shells, like an onion, using the site of peptidyl transfer as the origin (the PT-origin). This spherical approximation combined with a shell-by-shell comparison captures significant information along the evolutionary time line revealing, for example, that sequence and conformational similarity of the 23S rRNAs are greatest near the PT-origin and diverge smoothly with distance from it. The results suggest that the conformation and interactions of both RNA and protein can be described as changing, in an observable manner, over evolutionary time. The tendency of macromolecules to assume regular secondary structural elements such as A-form helices with Watson-Crick base pairs (RNA) and a-helices and b-sheets (protein) is low at early time points but increases as time progresses. The conformations of ribosomal protein components near the PT-origin suggest that they may be molecular fossils of the peptide ancestors of ribosomal proteins. Their abbreviated length may have proscribed formation of secondary structure, which is indeed nearly absent from the region of the LSU nearest the PT-origin. Formation and evolution of the early PT center may have involved Mg 2þ -mediated assembly of at least partially single-stranded RNA oligomers or polymers. As one moves from center to periphery, proteins appear to replace magnesium ions. The LSU is known to have undergone large-scale conformation changes upon assembly. The T. thermophilus LSU analyzed here is part of a fully assembled ribosome, whereas the H. marismortui LSU analyzed here is dissociated from other ribosomal components. Large-scale conformational differences in the 23S rRNAs are evident from superimposition and prevent structural alignment of some portions of the rRNAs, including the L1 stalk.
e-Science and Grid Computing, 2009
Operating the electrical power grid to prevent power black-outs is a complex task. An important a... more Operating the electrical power grid to prevent power black-outs is a complex task. An important aspect of this is contingency analysis, which involves understanding and mitigating potential failures in power grid elements such as transmission lines. When taking into account the potential for multiple simultaneous failures (known as the N-x contingency problem), contingency analysis becomes a massively computational task. In