کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
473966 | 698826 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Non-periodic Molecular Dynamics simulations of coarse grained lipid bilayer in water
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
علوم کامپیوتر (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Non-periodic Molecular Dynamics simulations of coarse grained lipid bilayer in water Non-periodic Molecular Dynamics simulations of coarse grained lipid bilayer in water](/preview/png/473966.png)
چکیده انگلیسی
We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations of the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our method in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computers & Mathematics with Applications - Volume 59, Issue 7, April 2010, Pages 2370–2373
Journal: Computers & Mathematics with Applications - Volume 59, Issue 7, April 2010, Pages 2370–2373
نویسندگان
E.M. Kotsalis, I. Hanasaki, J.H. Walther, P. Koumoutsakos,