Designing Molecules by Optimizing Potentials.
The astronomical number of accessible discrete chemical structures makes rational molecular design extremely challenging. We formulate the design of molecules with specific tailored properties as performing a continuous optimization in the space of electron-nuclear attraction potentials. The optimiz...
| Publicado en: | Journal of the American Chemical Society Vol. 128; no. 10; pp. 3228 - 3233 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
3/15/2006
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=20926471&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 20926471 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 3/15/2006 vid: 128 iid: 10 pid: 997 pub: American Chemical Society artinfo: ui: 20926471 10.1021/ja0572046 ppf: 3228 ppct: 5 formats: tig: atl: Designing Molecules by Optimizing Potentials. aug: au: Mingliang Wang Xiangqian Hu Beratan, David N. Weitao Yang affil: Department of Chemistry Duke University, Durham, North Carolina 27708 Department of Biochemistry, Duke University, Durham, North Carolina 27708 su: Molecules Chemical structure Structural optimization Polarizability (Electricity) Hamiltonian systems Chemical reactions sug: subj: Molecules Chemical structure Structural optimization Polarizability (Electricity) Hamiltonian systems Chemical reactions ab: The astronomical number of accessible discrete chemical structures makes rational molecular design extremely challenging. We formulate the design of molecules with specific tailored properties as performing a continuous optimization in the space of electron-nuclear attraction potentials. The optimization is facilitated by using a linear combination of atomic potentials (LCAP), a general framework that creates a continuous property landscape from an otherwise unlinked set of discrete molecular-property values. A demonstration of this approach is given for the optimization of molecular electronic polarizability and hyperpolarizability. We show that the optimal structures can be determined without enumerating and separately evaluating the characteristics of the combinatorial number of possible structures, a process that would be much slower. The LCAP approach may be used with quantum or classical Hamiltonians, suggesting possible applications to drug design and new materials discovery. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2006 holdings: @attributes: islocal: N |
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