کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8147176 | 1524142 | 2017 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Subpicosecond dynamics of the molecular polyalanine dipole moment
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک اتمی و مولکولی و اپتیک
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چکیده انگلیسی
Instantaneous dipole moments of polyalanine peptides in vacuum and in the aqueous medium have been calculated on the picosecond time scale in order to evaluate the external influence of temperature, of the electrostatic field's amplitude and direction. Computer simulation was performed using the molecular dynamics method. The dynamic scenarios induced by the external electrostatic field above 100Â MV/m were obtained for polyalanine molecules of different lengths (from 2 to 24 groups) placed in vacuum and in aqueous medium, the time step of 1Â fs and the simulation time up to 100Â ns being taken. The simulated scenarios can be used for a further analysis and a generalized description of structural properties and conformational dynamics of molecules. The mastered software packages are appropriate for computing the representational scenarios of biomolecular behavior under various conditions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: St. Petersburg Polytechnical University Journal: Physics and Mathematics - Volume 3, Issue 4, December 2017, Pages 344-351
Journal: St. Petersburg Polytechnical University Journal: Physics and Mathematics - Volume 3, Issue 4, December 2017, Pages 344-351
نویسندگان
Tatiana I. Zezina, Oleg Yu. Tsybin,