Determining the molecular basis for the pH-dependent interaction between 2′-deoxynucleotides and 9H-pyrido[3,4-b]indole in its ground and electronic excited states

2014 ◽  
Vol 16 (31) ◽  
pp. 16547-16562 ◽  
Author(s):  
M. Micaela Gonzalez ◽  
M. Paula Denofrio ◽  
Fernando S. García Einschlag ◽  
Carlos A. Franca ◽  
Reinaldo Pis Diez ◽  
...  
Keyword(s):  
Excited States ◽  
Molecular Basis ◽  
Electronic Excited States ◽  
Ph Dependent ◽  
Dependent Interaction

The nature of nucleotide and the pH modulate the type of complexes formed and the dynamic deactivation processes.

scholarly journals Determining the Molecular Basis for the pH-dependent Interaction between the Link Module of Human TSG-6 and Hyaluronan

2007 ◽  
Vol 282 (17) ◽  
pp. 12976-12988 ◽  
Author(s):  
Charles D. Blundell ◽  
David J. Mahoney ◽  
Martin R. Cordell ◽  
Andrew Almond ◽  
Jan D. Kahmann ◽  
...  
Keyword(s):  
Molecular Basis ◽  
Link Module ◽  
Ph Dependent ◽  
Dependent Interaction

Excited State Tracking During the Relaxation of Coordination Compounds

2018 ◽  
Author(s):  
Juan Sanz García ◽  
Martial Boggio-Pasqua ◽  
Ilaria Ciofini ◽  
Marco Campetella
Keyword(s):  
Excited State ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Photochemical Reactions ◽  
Complex Nature ◽  
Electronic Excited States ◽  
Ruthenium Nitrosyl ◽  
State Tracking ◽  
Energy Surfaces ◽  
Electronic Wavefunction

<div>The ability to locate minima on electronic excited states (ESs) potential energy surfaces (PESs) both in the case of bright and dark states is crucial for a full understanding of photochemical reactions. This task has become a standard practice for small- to medium-sized organic chromophores thanks to the constant developments in the field of computational photochemistry. However, this remains a very challenging effort when it comes to the optimization of ESs of transition metal complexes (TMCs), not only due to the presence of several electronic excited states close in energy, but also due to the complex nature of the excited states involved. In this article, we present a simple yet powerful method to follow an excited state of interest during a structural optimization in the case of TMC, based on the use of a compact hole-particle representation of the electronic transition, namely the natural transition orbitals (NTOs). State tracking using NTOs is unambiguously accomplished by computing the mono-electronic wavefunction overlap between consecutive steps of the optimization. Here, we demonstrate that this simple but robust procedure works not only in the case of the cytosine but also in the case of the ES optimization of a ruthenium-nitrosyl complex which is very problematic with standard approaches.</div>

pH-dependent Interaction of Rhodopsin with Cyanidin-3-glucoside. 2. Functional Aspects

2009 ◽  
Vol 85 (2) ◽  
pp. 463-470 ◽  
Author(s):  
Kalyan C. Tirupula ◽  
Fernanda Balem ◽  
Naveena Yanamala ◽  
Judith Klein-Seetharaman
Keyword(s):  
Functional Aspects ◽  
Ph Dependent ◽  
Dependent Interaction

pH-Dependent Interaction and Resultant Structures of Silica Nanoparticles and Lysozyme Protein

Langmuir ◽  
2014 ◽  
Vol 30 (6) ◽  
pp. 1588-1598 ◽  
Author(s):  
Sugam Kumar ◽  
Vinod K. Aswal ◽  
P. Callow
Keyword(s):  
Silica Nanoparticles ◽  
Ph Dependent ◽  
Dependent Interaction

scholarly journals Erratum to: Theoretical Study of the Electronic Excited States and Fluorescence Spectra of Squaraine in Solution

2014 ◽  
Vol 43 (9-10) ◽  
pp. 1644-1644
Author(s):  
Hitoshi Ozawa ◽  
Kazunori Yashiro ◽  
Takuma Yamamoto ◽  
Satoshi Yabushita
Keyword(s):  
Excited States ◽  
Fluorescence Spectra ◽  
Theoretical Study ◽  
Electronic Excited States

Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion

ChemPhysChem ◽  
2005 ◽  
Vol 6 (3) ◽  
pp. 503-510 ◽  
Author(s):  
Begoña Milián ◽  
Rosendo Pou-Amérigo ◽  
Manuela Merchán ◽  
Enrique Ortí
Keyword(s):  
Excited States ◽  
Radical Anion ◽  
Theoretical Study ◽  
Electronic Excited States
Sign in / Sign up

Export Citation Format

Share Document