Quantum chemical studies on the role of water microsolvation in interactions between group 12 metal species (Hg2+, Cd2+, and Zn2+) and neutral and deprotonated cysteines

2011 ◽  
Vol 130 (2-3) ◽  
pp. 279-297 ◽  
Author(s):  
Seiji Mori ◽  
Takahiro Endoh ◽  
Yuki Yaguchi ◽  
Yuuhei Shimizu ◽  
Takayoshi Kishi ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Metal Species ◽  
Group 12 ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Quantum chemical studies on the role of residues in calcium ion binding to Calmodulin

2014 ◽  
Vol 605-606 ◽  
pp. 103-107 ◽  
Author(s):  
Samapan Sikdar ◽  
Mahua Ghosh ◽  
Molly De Raychaudhury ◽  
J. Chakrabarti
Keyword(s):  
Calcium Ion ◽  
Quantum Chemical ◽  
Ion Binding ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Calcium Ion Binding

The role of pyrimidine nucleobase excimers in DNA photophysics and photoreactivity

2009 ◽  
Vol 81 (9) ◽  
pp. 1695-1705 ◽  
Author(s):  
Israel González-Ramírez ◽  
Teresa Climent ◽  
Juan José Serrano-Pérez ◽  
Remedios González-Luque ◽  
Manuela Merchán ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Electronic States ◽  
Conical Intersections ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Dna Nucleobases ◽  
Surface Crossings

Quantum chemical studies using the accurate CASPT2//CASSCF procedure show that π-stacked interactions in biochromophores such as pyrimidine (Pyr) DNA/RNA nucleobases pairs yield excimer-like situations which behave as precursors of processes like charge transfer (CT) or photoreactivity and are the source of the emissive properties in DNA. Examples are the CT between adjacent DNA nucleobases in a strand of oligonucleotides and the photodimerization taking place in cytosine (C) pairs leading to cyclobutanecytosine (CBC) mutants. These processes take place through nonadiabatic photochemical mechanisms whose evolution is determined by the presence and accessibility of conical intersections (CIs) and other surface crossings between different electronic states.

Quantum Chemical Studies of Hole Transfer in Liquid Hexane

2017 ◽  
Vol 137 (7) ◽  
pp. 435-441
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
Quantum Chemical ◽  
Hole Transfer ◽  
Chemical Studies ◽  
Quantum Chemical Studies
Sign in / Sign up

Export Citation Format

Share Document