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ÇѱÛÁ¦¸ñ(Korean Title) |
º¹¼¿ ¸ÊÀ» ÀÌ¿ëÇÑ ´Ü¹éÁú Ç¥¸é ¿øÀÚÀÇ ¹ß°ß ¾Ë°í¸®Áò |
¿µ¹®Á¦¸ñ(English Title) |
An Algorithm for Finding Surface Atoms of a Protein Molecule Based on Voxel Map Representation |
ÀúÀÚ(Author) |
±èº´ÁÖ
±è±¸Áø
¼ºÁØ°æ
Byungjoo Kim
Ku-Jin Kim
Joon-Kyung Seong
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¿ø¹®¼ö·Ïó(Citation) |
VOL 19-A NO. 02 PP. 0073 ~ 0076 (2012. 04) |
Çѱ۳»¿ë (Korean Abstract) |
º» ³í¹®¿¡¼´Â ´Ü¹éÁú ºÐÀڷκÎÅÍ Ç¥¸é ¿øÀÚ¸¦ È¿À²ÀûÀ¸·Î ¹ß°ßÇÏ´Â ¾Ë°í¸®ÁòÀ» Á¦¾ÈÇÑ´Ù. Ç¥¸é ¿øÀÚ¶õ, ÁÖ¾îÁø probe solvent P°¡ ´Ü¹éÁú ºÐÀÚ¿Í Ãæµ¹ÇÏÁö ¾Ê°í Á¢ÇÑ´Ù°í °¡Á¤ÇÒ ¶§, P¿Í Á¢ÇÒ ¼ö ÀÖ´Â ¿øÀÚÀÇ ÁýÇÕÀ» ÀǹÌÇÑ´Ù. ´Ü¹éÁú ºÐÀÚ¸¦ ±¸¼ºÇÏ´Â ¿øÀÚµéÀº ¹Ýµ¥¸£¹Ù½º ¹Ý°æÀ» °®´Â ±¸ÀÇ ÁýÇÕÀ¸·Î Ç¥ÇöµÇ¸ç, probe solvent ¿ª½Ã ±¸·Î ´ëÀÀµÈ´Ù. PÀÇ ¹Ý°æ¿¡ ´ëÇØ ºÐÀÚÀÇ ¿ÀÇÁ¼Â °î¸éÀ» ±¸ÇÏ¿© Ç¥¸é ¿øÀÚ¸¦ ¹ß°ßÇÏ´Â ¾Ë°í¸®ÁòÀ» Á¦¾ÈÇÑ´Ù. Á¦¾ÈµÈ ¾Ë°í¸®ÁòÀº °¢ ±¸ÀÇ ¿ÀÇÁ¼Â °î¸é¿¡ ´ëÇØ º¹¼¿ ¸Ê(voxel map)À» ±¸¼ºÇÏ¿© È¿À²ÀûÀ¸·Î ºÐÀÚÀÇ ¿ÀÇÁ¼Â °î¸éÀ» ±¸Çϸç, GPU (graphic processor unit)¸¦ È°¿ëÇÑ º´·Ä󸮸¦ ¼öÇàÇÏ¿© ÃÖ´ë 6,412°³ÀÇ ¿øÀÚ¸¦ °®´Â ºÐÀÚ¿¡ ´ëÇØ 42.87 millisecond ³»¿¡ Ç¥¸é ¿øÀÚ¸¦ ¹ß°ßÇÑ´Ù.
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¿µ¹®³»¿ë (English Abstract) |
In this paper, we propose an efficient method to extract surface atoms from a protein molecule. Surface atoms are defined as a set of atoms who can contact given probe solvent P, where P does not collide with the molecule. The atoms contained in the molecule are represented as a set of spheres with van der Waals radii. The probe solvent also is represented as a sphere. We propose a method to extract the surface atoms by computing the offset surface of the molecule with respect to the radius of P. For efficient computation of the offset surface of a molecule, a voxel map is constructed for the offset surfaces of the spheres. Based on GPU (graphic processor unit) acceleration, a data parallel algorithm is used to extract the surface atoms in 42.87 milliseconds for the molecule containing up to 6,412 atoms.
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Å°¿öµå(Keyword) |
´Ü¹éÁú ºÐÀÚ
Ç¥¸é ¿øÀÚ
ºÐÀÚ µµÅ·
º¹¼¿ ¸Ê
¿ÀÇÁ¼Â °î¸é
Protein Molecule
Surface Atom
Molecule Docking
Voxel Map
Offset Surface
GPU
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