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<!-- p { margin-bottom: 0.25cm; direction: ltr; color: rgb(0, 0, 0); line-height: 120%; }p.western { font-family: "Calibri",sans-serif; font-size: 11pt; }p.cjk { font-family: "DejaVu Sans","Times New Roman",serif; font-size: 11pt; }p.ctl { font-family: "Times New Roman",serif; font-size: 11pt; }a.western:link { }a.ctl:link { } --> <p class="BATitle"><span lang="EN-US">Understanding the unfolding mechanism of human telomeric G-quadruplex using steered molecular dynamics simulation</span></p><br /><p class="western" style="margin-bottom: 0.35cm; line-height: 150%;"> </p>

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Title Statement <!-- p { margin-bottom: 0.25cm; direction: ltr; color: rgb(0, 0, 0); line-height: 120%; }p.western { font-family: "Calibri",sans-serif; font-size: 11pt; }p.cjk { font-family: "DejaVu Sans","Times New Roman",serif; font-size: 11pt; }p.ctl { font-family: "Times New Roman",serif; font-size: 11pt; }a.western:link { }a.ctl:link { } --> <p class="BATitle"><span lang="EN-US">Understanding the unfolding mechanism of human telomeric G-quadruplex using steered molecular dynamics simulation</span></p><br /><p class="western" style="margin-bottom: 0.35cm; line-height: 150%;"> </p>
 
Added Entry - Uncontrolled Name Samanta, Pralok Kumar; Theoretical Sciences Unit, Jawaharlal Nehru Center for Advanced Scientific Research, Jakkur PO, Bangalore 560 064, India
Pati, Swapan K.; Theoretical Sciences Unit, New Chemistry Unit, Jawaharlal Nehru Center for Advanced Scientific Research, Jakkur PO, Bangalore 560 064, India
DST, Govt. of India.
 
Uncontrolled Index Term Theoretical & quantum chemistry, Thermodynamics
Molecular dynamics, Steered molecular dynamics, Unfolding kinetics, H-bonding, G-Quadruplex, DNA, Triplex DNA, Telomeres, Guanine
 
Summary, etc. <!-- p { margin-bottom: 0.35cm; direction: ltr; color: rgb(0, 0, 0); text-align: center; }p.western { font-family: "Times",serif; font-size: 20pt; font-weight: bold; }p.cjk { font-family: "Times New Roman",serif; font-size: 20pt; font-weight: bold; }p.ctl { font-family: "Times",serif; font-size: 10pt; }a:link { color: rgb(0, 0, 255); }a:visited { color: rgb(128, 0, 128); }a.western:visited { }a.cjk:visited { }a.ctl:visited { } --> <p class="BDAbstract" style="text-align: justify;"><span lang="EN-US">The unfolding pathway of human telomeric G-quadruplex with three G-tetrads in presence of K<sup>+</sup> and Na<sup>+</sup> ions, separately using steered molecular dynamics (SMD) simulation is reported. The isothermal-isobaric all-atoms classical molecular dynamics simulation results show that three K<sup>+</sup> and three Na<sup>+</sup> ions are required within the central channel of the G-quadruplex (PDB ID: 143D and 2HY9, respectively) to stabilize the respective overall structure. To obtain the unfolded G-quadruplex which is ~5-6 times of its initial contour length, SMD simulation has been carried out by fixing one end of the G-quadruplex and constraining the other end to move only along the long axis (z-axis). The SMD results suggest that the unfolding of G-quadruplex occurs via G-triplex intermediates independent of the presence of cations (K<sup>+</sup>, Na<sup>+</sup>).</span></p><br /><p style="margin-top: 0.64cm; margin-bottom: 0cm; font-weight: normal; line-height: 150%;" lang="en-US"> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-12-10 12:47:21
 
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http://op.niscair.res.in/index.php/IJCA/article/view/18383
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 56, ##issue.no## 9 (2017): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/18383/55511
http://op.niscair.res.in/index.php/IJCA/article/download/18383/55512
http://op.niscair.res.in/index.php/IJCA/article/download/18383/55513
 
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