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 on nucleophilic sites in calcium ion bound zwitterionic calmodulin loops

RSC Advances ◽  
2016 ◽  
Vol 6 (59) ◽  
pp. 54608-54614
Author(s):  
Samapan Sikdar ◽  
Mahua Ghosh ◽  
Molly De Raychaudhury ◽  
J. Chakrabarti
Keyword(s):  
Quantum Chemical Calculation ◽  
Calcium Ion ◽  
Quantum Chemical ◽  
Phenyl Ring ◽  
Chemical Calculation ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Homo And Lumo

Quantum chemical calculation on Ca2+ bound zwitterionic calmodulin-loops shows terminal capping contributions localized near HOMO and LUMO, which decay exponentially and presence of nucleophilic site at the phenyl-ring Oh of Y99.

Quantum Chemical Studies on Stability and Chemical Activities in Calcium Ion Bound Calmodulin Loops

2015 ◽  
Vol 119 (46) ◽  
pp. 14652-14659 ◽  
Author(s):  
Samapan Sikdar ◽  
Mahua Ghosh ◽  
Molly De Raychaudhury ◽  
J. Chakrabarti
Keyword(s):  
Calcium Ion ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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