Literature DB >> 11670532

Molecular Mechanics (MM3) Parameters for Ruthenium(II)-Polypyridyl Complexes.

Peter Brandt1, Thomas Norrby, Björn Åkermark, Per-Ola Norrby.   

Abstract

We have developed molecular mechanics parameters for Ru(II)-polypyridyl coordination compounds with the MM3 force field in MacroModel. X-ray structures, together with a B3LYP frequency calculation on a model system, have been utilized in the parametrization. The performance of the force field and the quality of each parameter is analyzed. A clear qualitative correlation have been found between coordination geometry and emission properties for the ruthenium polypyridyl complexes examined in this paper.

Entities:  

Year:  1998        PMID： 11670532     DOI： 10.1021/ic980021i

Source DB:  PubMed          Journal:  Inorg Chem        ISSN： 0020-1669            Impact factor:   5.165


  11 in total

1.  Molecular modeling of B-DNA site recognition by Ru intercalators: molecular shape selection.

Authors:  Daxiong Han; Haiyan Wang; Nailin Ren
Journal:  J Mol Model       Date:  2004-05-01       Impact factor: 1.810

2.  UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2'-bipy)(dppz)(2,2'-ArPy)]⁺.

Authors:  Agisilaos Chantzis; Thibaut Very; Stéphane Despax; Jean-Thomas Issenhuth; Alex Boeglin; Pascal Hébraud; Michel Pfeffer; Antonio Monari; Xavier Assfeld
Journal:  J Mol Model       Date:  2014-02-22       Impact factor: 1.810

3.  Trinuclear ruthenium clusters as bivalent electrochemical probes for ligand-receptor binding interactions.

Authors:  Daniel J Feld; Hsiao-Tieh Hsu; Amanda L Eckermann; Thomas J Meade
Journal:  Langmuir       Date:  2011-12-05       Impact factor: 3.882

4.  Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF).

Authors:  Martin B Peters; Yue Yang; Bing Wang; László Füsti-Molnár; Michael N Weaver; Kenneth M Merz
Journal:  J Chem Theory Comput       Date:  2010-09-14       Impact factor: 6.006

5.  QSAR studies of copper azamacrocycles and thiosemicarbazones: MM3 parameter development and prediction of biological properties.

Authors:  Peter Wolohan; Jeongsoo Yoo; Michael J Welch; David E Reichert
Journal:  J Med Chem       Date:  2005-08-25       Impact factor: 7.446

6.  Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

Authors:  Xiancheng Zeng; Hao Hu; Xiangqian Hu; Aron J Cohen; Weitao Yang
Journal:  J Chem Phys       Date:  2008-03-28       Impact factor: 3.488

7.  Molecular Modelling and Simulations of Light-Harvesting Decanuclear Ru-Based Dendrimers for Artificial Photosynthesis.

Authors:  Giovanna M A Rogati; Chiara Capecci; Enza Fazio; Scolastica Serroni; Fausto Puntoriero; Sebastiano Campagna; Leonardo Guidoni
Journal:  Chemistry       Date:  2021-12-16       Impact factor: 5.020

8.  Initial DNA interactions of the binuclear threading intercalator Λ,Λ-[μ-bidppz(bipy)4Ru2]4+: an NMR study with [d(CGCGAATTCGCG)]2.

Authors:  Lisha Wu; Anna Reymer; Cecilia Persson; Krzysztof Kazimierczuk; Tom Brown; Per Lincoln; Bengt Nordén; Martin Billeter
Journal:  Chemistry       Date:  2013-02-28       Impact factor: 5.236

9.  Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an antiparallel folded human telomere sequence.

Authors:  Tom Wilson; Paulo J Costa; Vítor Félix; Mike P Williamson; Jim A Thomas
Journal:  J Med Chem       Date:  2013-10-23       Impact factor: 7.446

10.  Biological evaluation of novel thiomaltol-based organometallic complexes as topoisomerase IIα inhibitors.

Authors:  Maria S Legina; Juan J Nogueira; Wolfgang Kandioller; Michael A Jakupec; Leticia González; Bernhard K Keppler
Journal:  J Biol Inorg Chem       Date:  2020-03-19       Impact factor: 3.358
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.