scholarly journals Molecular Dynamics Study of MspA Arginine Mutants Predicts Slow DNA Translocations and Ion Current Blockades Indicative of DNA Sequence

ACS Nano ◽  
2012 ◽  
Vol 6 (8) ◽  
pp. 6960-6968 ◽  
Author(s):  
Swati Bhattacharya ◽  
Ian M. Derrington ◽  
Mikhail Pavlenok ◽  
Michael Niederweis ◽  
Jens H. Gundlach ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dna Sequence ◽  
Ion Current

Alternating electric field-induced ion current rectification and electroosmotic pump in ultranarrow charged carbon nanocones

2018 ◽  
Vol 20 (44) ◽  
pp. 27910-27916 ◽  
Author(s):  
Wen Li ◽  
Wensen Wang ◽  
Quangang Hou ◽  
Youguo Yan ◽  
Caili Dai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Ion Current ◽  
Carbon Nanocones ◽  
Ion Current Rectification ◽  
Electroosmotic Pump ◽  
Alternating Electric Field ◽  
Sinusoidal Electric Field ◽  
Current Rectification ◽  
Dynamics Simulations

Molecular dynamics simulations were performed to study a symmetrical sinusoidal electric field-induced electroosmotic pump in ultranarrow charged carbon nanocone (CNC) channels.

scholarly journals Exploring the binding of resveratrol to an oncogene promoter DNA sequence d(CCAATTGG)2 through multispectroscopic, nuclear magnetic resonance and molecular dynamics studies

2020 ◽  
Author(s):  
Shailendra Kumar ◽  
Peeyush Kumar ◽  
Maya S. Nair
Keyword(s):  
Molecular Dynamics ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Dna Sequence ◽  
Binding Constant ◽  
Nuclear Overhauser Effect ◽  
Minor Groove ◽  
Energy Structure ◽  
Antibacterial Drug ◽  
Nuclear Magnetic

AbstractWe report the interaction of resveratrol with an octamer DNA sequence d(CCAATTGG)2, present in the promoter region of many oncogenes, using a combination of absorption, fluorescence, calorimetric and nuclear magnetic resonance techniques to probe the binding. Resveratrol binds to the duplex sequence with a binding constant 2.20×106 M−1 in absorption studies. A ligandduplex stoichiometry of 2.2:1 was obtained with binding constant varying from 109 to 106M−1 with the concentration of DNA varied in fluorescence titration measurements. Spectral changes indicated external binding of resveratrol to duplex DNA. Circular dichroism data displayed minimal variation suggesting external binding. Melting temperatures of DNA and its 1:1 complex showed a difference of approximately 2.25°C, which supports the external binding. Nuclear magnetic resonance data showed resveratrol binds to the minor groove region near the AT basepair from the nuclear Overhauser effect spectroscopic cross peaks. Distance restrained molecular dynamics was employed in explicit solvent condition to obtain the lowest energy structure. The complex was stable and retained the B-DNA conformation. Findings in this study identify resveratrol as a minor groove binder to the AT region of DNA and pave the way for exploring resveratrol and its analogues as promising anticancer/antibacterial drug.

Sign in / Sign up

Export Citation Format

Share Document