HostDesigner, Version 3
Software
·
OSTI ID:1232398
HostDesigner is a computer-aided molecular design code that enables the general application of de novo structure-based methods to problems in chemistry and material science. Its purpose is to identify organic molecules with 3D structures that match user-input specifications. To accomplish this, the code connects chemical fragments to build millions of potential molecules, evaluates the resulting structures based on geometric constraints, and outputs a rank-ordered list of candidates. Example applications include the design of metal ion sequestering agents for use in separations processes, molecules that form self-assembled nanoscale containers, and molecular building blocks for metal-organic frameworks.
- Short Name / Acronym:
- HOSTDESIGNER V.3; 003690MLTPL00
- Version:
- 00
- Programming Language(s):
- Medium: X; OS: Any; Compatibility: Multiplatform
- Research Organization:
- AMES Laboratory
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1232398
- Country of Origin:
- United States
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