Search for Improved Host Architectures: Application of de Novo Structure-Based Design and High-Throughput Screening Methods to Identify Optimal Building Blocks for Multidentate Ethers.

Journal Article · Wed Dec 07 00:00:00 EST 2005 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/ja055169x· OSTI ID:876949

Hay, Benjamin P; Oliferenko, Alex A; Uddin, Jamal; Zhang, Cungen; Firman, Timothy K

This paper presents a computational approach to the deliberate design of improved host architectures. The approach, which involves the use of computer-aided design software, is illustrated by application to cation hosts containing multiple aliphatic ether oxygen binding sites. De novo molecule building software, HostDesigner, is interfaced with molecular mechanics software, GMMX, providing a tool for generating and screening millions of potential bidentate building block structures. Enhanced cation binding affinity can be achieved when highly organized building blocks are used to construct macrocyclic hosts.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 876949
• Report Number(s): PNNL-SA-46014; JACSAT; 3565; KP1302000; TRN: US200608%%28
• Journal Information: Journal of the American Chemical Society, Vol. 127, Issue 48; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
COMPUTER-AIDED DESIGN
ETHERS
ETHYL ETHER
OXYGEN
MOLECULAR MODELS
CHEMICAL BONDS
CATIONS
Environmental Molecular Sciences Laboratory