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1、计算机辅助药物设计结课计算机辅助药物设计结课 作业作业学院：生物工程学院：生物工程专业：生物制药专业：生物制药学号：学号：1004511610045116姓名：姓名： 冯倩冯倩计算机辅助药物设计结课作业1一、利用 chemdraw 做 5 个分子结构或反应式，展示分子至少 5 种不同显示元素或显示方式NNNH2H3CNSCH3OHClC6H17OOCCH3HCOOHOHH3COHH3CCH3计算机辅助药物设计结课作业2CHCHNHCH3CHCH2N(CH3)2ClCCN CHCH2N(CH3)2CH3二、从 RCSB protein data bank 下载蛋白文件，利用 chimera 显示
2、其结构，至少包含 ribbons，化学键，原子，表面和文字标记等显示元素计算机辅助药物设计结课作业3三、利用 chem3d 做至少 2 个分子 3d 图像，包含不同显示方式并标记个别原子或键参数计算机辅助药物设计结课作业4计算机辅助药物设计结课作业5计算机辅助药物设计结课作业6四、利用 Arguslab 对接至少 2 个分子，列出对接结果（对接输出结果文件里的内容，如能量等）(1)* * ArgusLab (tm) * * Version 4.0 * *计算机辅助药物设计结课作业7* Copyright (c) 1996-2004 * * Planaria Software LLC * ALL
3、 RIGHTS RESERVED * * infoplanaria- * http:/www.planaria- * *WARNING - ArgusLab may not be used in any manner that competes with the business of Planaria Software LLC or will provide assistance to any competitor of Planaria Software LLC. The licensee of this program is prohibited from giving any comp
4、etitor of Planaria Software LLC. access to this program. By using this program, the user acknowledges that Planaria Software LLC. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to Planaria Software LLC that it is not
5、a competitor of Planaria Software LLC. and that it will not use this program in any manner prohibited above. *Calculation start time: Tue Jun 18 00:19:58 2013计算机辅助药物设计结课作业8*Docking ligand: Unnamed*Ligand atom type information*1. (3768)C : Hydrophobic2. (3769)C : Polar3. (3770)C : Hydrophobic4. (3771
6、)C : Hydrophobic5. (3772)C : Hydrophobic6. (3773)C : Hydrophobic7. (3774)N : Polar8. (3775)C : Polar9. (3776)C : Polar10. (3777) N : Polar11. (3778) C : Polar12. (3779) C : Hydrophobic13. (3780) O : H-bond acceptor14. (3781) O : H-bond acceptor15. (3782) C : Polar16. (3783) C : Hydrophobic17. (3784)
7、 C : Polar18. (3785) C : Hydrophobic19. (3786) C : Hydrophobic20. (3787) C : Hydrophobic21. (3788) C : Hydrophobic22. (3789) C : Hydrophobic23. (3790) Cl :Hydrophobic24. (3791) C : Hydrophobic25. (3792) C : Hydrophobic26. (3793) C : Hydrophobic27. (3794) C : Hydrophobic计算机辅助药物设计结课作业928. (3795) C : H
8、ydrophobic29. (3796) Cl :Hydrophobic30. (3797) I : Hydrophobic31. (3798) C : Polar32. (3799) C : Polar33. (3800) N : Polar34. (3801) C : Polar35. (3802) C : Polar36. (3803) O : H-bond acceptor37. (3804) C : Polar38. (3805) C : Polar39. (3806) O : H-bond acceptor40. (3807) N : Polar41. (3808) H : ato
9、m type none42. (3809) H : atom type none43. (3810) H : atom type none44. (3811) H : atom type none45. (3812) H : atom type none46. (3813) H : atom type none47. (3814) H : atom type none48. (3815) H : atom type none49. (3816) H : atom type none50. (3817) H : atom type none51. (3818) H : atom type non
10、e52. (3819) H : atom type none53. (3820) H : atom type none54. (3821) H : atom type none55. (3822) H : atom type none56. (3823) H : atom type none57. (3824) H : atom type none58. (3825) H : atom type none59. (3826) H : atom type none60. (3827) H : atom type none61. (3828) H : atom type none62. (3829
11、) H : atom type none计算机辅助药物设计结课作业1063. (3830) H : atom type none64. (3831) H : atom type none65. (3832) H : atom type none66. (3833) H : atom type none67. (3834) H : atom type none*ArgusDock Search Engine*Settings for the docking run*Number of Ligand torsions = 5Number of Target torsions = 0Precisio
12、n = Regular PrecisionAugment root node with inner torsions = falseMaximum number of poses = 150Start the dockingLigand extended root node radii: primary = 5.02069, secondary =3.10689, tertiary =2.24397search points from a total of 232 grid pointsRoot node configuration 0Number of candidate poses found = 01 sec. to complete the initial search.No acceptable ligand poses were foundDocking run: elapsed time = 1 seconds(2)* * ArgusLab (tm) *计算机辅助药物设计结课作业11* * Version 4.0
