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Title: Computer-Aided Design of Organic Host Architectures for Selective Chemosensors

Abstract

Selective organic hosts provide the foundation for the development of many types of sensors. The deliberate design of host molecules with predetermined selectivity, however, remains a challenge in supramolecular chemistry. To address this issue we have developed a de novo structure-based design approach for the unbiased construction of complementary host architectures. This chapter summarizes recent progress including improvements on a computer software program, HostDesigner, specifically tailored to discover host architectures for small guest molecules. HostDesigner is capable of generating and evaluating millions of candidate structures in minutes on a desktop personal computer, allowing a user to rapidly identify three-dimensional architectures that are structurally organized for binding a targeted guest species. The efficacy of this computational methodology is illustrated with a search for cation hosts containing aliphatic ether oxygen groups and anion hosts containing urea groups.

Authors:
 [1];  [2]
  1. ORNL
  2. California Institute of Technology, Pasadena
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
985264
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Book
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; ANIONS; CATIONS; CHEMISTRY; COMPUTER-AIDED DESIGN; COMPUTERS; DESIGN; ETHERS; OXYGEN; PERSONAL COMPUTERS; SENSORS; UREA; Computer-Aided Molecular Design; HostDesigner

Citation Formats

Hay, Benjamin, and Bryantsev, Vyacheslav S. Computer-Aided Design of Organic Host Architectures for Selective Chemosensors. United States: N. p., 2009. Web.
Hay, Benjamin, & Bryantsev, Vyacheslav S. Computer-Aided Design of Organic Host Architectures for Selective Chemosensors. United States.
Hay, Benjamin, and Bryantsev, Vyacheslav S. Thu . "Computer-Aided Design of Organic Host Architectures for Selective Chemosensors". United States.
@article{osti_985264,
title = {Computer-Aided Design of Organic Host Architectures for Selective Chemosensors},
author = {Hay, Benjamin and Bryantsev, Vyacheslav S.},
abstractNote = {Selective organic hosts provide the foundation for the development of many types of sensors. The deliberate design of host molecules with predetermined selectivity, however, remains a challenge in supramolecular chemistry. To address this issue we have developed a de novo structure-based design approach for the unbiased construction of complementary host architectures. This chapter summarizes recent progress including improvements on a computer software program, HostDesigner, specifically tailored to discover host architectures for small guest molecules. HostDesigner is capable of generating and evaluating millions of candidate structures in minutes on a desktop personal computer, allowing a user to rapidly identify three-dimensional architectures that are structurally organized for binding a targeted guest species. The efficacy of this computational methodology is illustrated with a search for cation hosts containing aliphatic ether oxygen groups and anion hosts containing urea groups.},
doi = {},
url = {https://www.osti.gov/biblio/985264}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2009},
month = {1}
}

Book:
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