Heterogeneous processes at the intersection of chemistry and biology: A computational approach

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Heterogeneous processes hold the key to understanding many problems in biology and atmospheric science. In particular, recent experiments have shown that heterogeneous chemistry at the surface of sea-salt aerosols plays a large role in important atmospheric processes with far reaching implications towards understanding of the fate and transport of aerosolized chemical weapons (i.e. organophosphates such as sarin and VX). Unfortunately, the precise mechanistic details of the simplest surface enhanced chemical reactions remain unknown. Understanding heterogeneous processes also has implications in the biological sciences. Traditionally, it is accepted that enzymes catalyze reactions by stabilizing the transition state, thereby lowering the free ... continued below

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7 p. (0.2 MB)

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Kuo, I W & Mundy, C J February 11, 2008.

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Description

Heterogeneous processes hold the key to understanding many problems in biology and atmospheric science. In particular, recent experiments have shown that heterogeneous chemistry at the surface of sea-salt aerosols plays a large role in important atmospheric processes with far reaching implications towards understanding of the fate and transport of aerosolized chemical weapons (i.e. organophosphates such as sarin and VX). Unfortunately, the precise mechanistic details of the simplest surface enhanced chemical reactions remain unknown. Understanding heterogeneous processes also has implications in the biological sciences. Traditionally, it is accepted that enzymes catalyze reactions by stabilizing the transition state, thereby lowering the free energy barrier. However, recent findings have shown that a multitude of phenomena likely contribute to the efficiency of enzymes, such as coupled protein motion, quantum mechanical tunneling, or strong electrostatic binding. The objective of this project was to develop and validate a single computational framework based on first principles simulations using tera-scale computational resources to answer fundamental scientific questions about heterogeneous chemical processes relevant to atmospheric chemistry and biological sciences.

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7 p. (0.2 MB)

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PDF-file: 7 pages; size: 0.2 Mbytes

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  • Report No.: LLNL-TR-401371
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/926054 | External Link
  • Office of Scientific & Technical Information Report Number: 926054
  • Archival Resource Key: ark:/67531/metadc894462

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  • February 11, 2008

Added to The UNT Digital Library

  • Sept. 27, 2016, 1:39 a.m.

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  • April 17, 2017, 12:53 p.m.

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Kuo, I W & Mundy, C J. Heterogeneous processes at the intersection of chemistry and biology: A computational approach, report, February 11, 2008; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc894462/: accessed September 26, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.