Molecular Dynamics Simulation of Double Proton Transfer: Adenine–Thymine Base Pair

1999 ◽  
Vol 201 (2) ◽  
pp. 93-102 ◽  
Author(s):  
J MARAÑÓN ◽  
A FANTONI ◽  
J.R GRIGERA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Proton Transfer ◽  
Base Pair ◽  
Dynamics Simulation ◽  
Double Proton Transfer ◽  
Adenine Thymine

Observation of Spontaneous Base Pair Breathing Events in the Molecular Dynamics Simulation of a Difluorotoluene-Containing DNA Oligonucleotide

1999 ◽  
Vol 121 (37) ◽  
pp. 8653-8654 ◽  
Author(s):  
Elena Cubero ◽  
Edward C. Sherer ◽  
F. Javier Luque ◽  
Modesto Orozco ◽  
Charles A. Laughton
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Base Pair ◽  
Dynamics Simulation

scholarly journals The effect on ion channel of different protonation states of E90 in channelrhodopsin-2: a molecular dynamics simulation

RSC Advances ◽  
2021 ◽  
Vol 11 (24) ◽  
pp. 14542-14551
Author(s):  
Jie Cheng ◽  
Wenying Zhang ◽  
Shuangyan Zhou ◽  
Xu Ran ◽  
Yiwen Shang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Proton Transfer ◽  
Ion Channel ◽  
Open Channel ◽  
Narrow Channel ◽  
Dynamics Simulation ◽  
Proton Acceptor

With E90 protonated, the proton acceptor of RSBH+ is E123 with a narrow channel along TM3; while with E90 deprotonated, proton transfer from RSBH+ to D253 generates an approximately open channel along TM2.

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