De Novo Structure-Based Design of Bis-amidoxime Uranophiles

被引：50

作者：

Vukovic, Sinisa ^{[1
]}

Hay, Benjamin P. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA

来源：

INORGANIC CHEMISTRY | 2013年 / 52卷 / 13期

基金：

美国能源部;

关键词：

COMPUTER-AIDED-DESIGN; MM3; FORCE-FIELD; HOST-GUEST COMPLEXATION; MOLECULAR-MECHANICS; SELECTIVE LIGANDS; RATIONAL DESIGN; CHIRAL LIGANDS; GUIDED DESIGN; STABILITY; MODEL;

D O I：

10.1021/ic401089u

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

This paper presents a computational approach to the deliberate design of host architectures that recognize and bind specific guests. De novo molecule building software, Host Designer, is interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential structures The efficacy of this computer aided design methodology is illustrated with a search for bis-amidoxime chelates that are structurally organized for complexation with the uranyl cation.

引用

页码：7805 / 7810

页数：6

共 67 条

[51] DEVELOPMENT OF SORBERS FOR THE RECOVERY OF URANIUM FROM SEAWATER .1. ASSESSMENT OF KEY PARAMETERS AND SCREENING STUDIES OF SORBER MATERIALS
SCHENK, HJ
ASTHEIMER, L
WITTE, EG
SCHWOCHAU, K
[J]. SEPARATION SCIENCE AND TECHNOLOGY, 1982, 17 (11) : 1293 - 1308
[52] Schneider H.- J., 2000, PRINCIPLES METHODS S
[53] Schreckenbach G, 1999, J COMPUT CHEM, V20, P70, DOI 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO
[54] 2-F
[55] Theoretical study of stable trans and cis isomers in [UO2(OH)4]2- using relativistic density functional theory
Schreckenbach, G
Hay, PJ
Martin, RL
[J]. INORGANIC CHEMISTRY, 1998, 37 (17) : 4442 - 4451
[56] Crown ether inclusion complexes of the early actinide elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n=1, 2:: A relativistic density functional study
Shamov, Grigory A.
Schreckenbach, Georg
Martin, Richard L.
Hay, P. Jeffrey
[J]. INORGANIC CHEMISTRY, 2008, 47 (05) : 1465 - 1475
[57] Smith R.M., 1981, Critical Stability Constants" Vol, V4
[58] Theoretical investigations of uranyl-ligand bonding: Four- and five-coordinate uranyl cyanide, isocyanide, carbonyl, and hydroxide complexes
Sonnenberg, JL
Hay, PJ
Martin, RL
Bursten, BE
[J]. INORGANIC CHEMISTRY, 2005, 44 (07) : 2255 - 2262
[59] Uranium(VI) Bis(imido) Chalcogenate Complexes: Synthesis and Density Functional Theory Analysis
Spencer, Liam P.
Yang, Ping
Scott, Brian L.
Batista, Enrique R.
Boncella, James M.
[J]. INORGANIC CHEMISTRY, 2009, 48 (06) : 2693 - 2700
[60] RATIONAL REDUCTION OF THE CONFORMATIONAL SPACE OF A SIDEROPHORE ANALOG THROUGH NONBONDED INTERACTIONS - THE ROLE OF ENTROPY IN ENTEROBACTIN
STACK, TDP
HOU, ZG
RAYMOND, KN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (14) : 6466 - 6467

← 1 2 3 4 5 6 7 →