TY - JOUR
T1 - Dynamics of K+ ion conduction through Kv1.2
AU - Khalili-Araghi, Fatemeh
AU - Tajkhorshid, Emad
AU - Schulten, Klaus
N1 - Funding Information:
This work is supported by grants from the National Institutes of Health P41-RR05969 and R01-GM067887. Supercomputer time was provided by National Science Foundation grant MCA93S028.
PY - 2006
Y1 - 2006
N2 - The crystallographic structure of a potassium channel, Kv1.2, in an open state makes it feasible to simulate entire K+ ion permeation events driven by a voltage bias and, thereby, elucidate the mechanism underlying ion conduction and selectivity of this type of channel. This Letter demonstrates that molecular dynamics simulations can provide movies of the overall conduction of K+ ions through Kv1.2. As suggested earlier, the conduction is concerted in the selectivity filter, involving 2-3 ions residing mainly at sites identified previously by crystallography and modeling. The simulations reveal, however, the jumps of ions between these sites and identify the sequence of multi-ion configurations involved in permeation.
AB - The crystallographic structure of a potassium channel, Kv1.2, in an open state makes it feasible to simulate entire K+ ion permeation events driven by a voltage bias and, thereby, elucidate the mechanism underlying ion conduction and selectivity of this type of channel. This Letter demonstrates that molecular dynamics simulations can provide movies of the overall conduction of K+ ions through Kv1.2. As suggested earlier, the conduction is concerted in the selectivity filter, involving 2-3 ions residing mainly at sites identified previously by crystallography and modeling. The simulations reveal, however, the jumps of ions between these sites and identify the sequence of multi-ion configurations involved in permeation.
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U2 - 10.1529/biophysj.106.091926
DO - 10.1529/biophysj.106.091926
M3 - Article
C2 - 16844753
AN - SCOPUS:33748461256
SN - 0006-3495
VL - 91
SP - L72-L74
JO - Biophysical journal
JF - Biophysical journal
IS - 6
ER -