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分享 Membrane permeability
袁曙光 2013-5-23 23:12
In the late 1800's, E. Overton discovered that substances that dissolve in lipids pass more easily into the cell than those that dissolve in water. This was some of the first evidence that cells were surrounded by a lipid membrane. The phospholipid membrane of cells can greatly modify the p ...
个人分类: 科研笔记|3882 次阅读|没有评论
分享 Class F G-protein-coupled receptor released
袁曙光 2013-5-2 16:34
Structure of the human smoothened receptor bound to an antitumour agent Chong Wang,Huixian Wu,Vsevolod Katritch,Gye Won Han,Xi-Ping Huang,Wei Liu,Fai Yiu Siu,Bryan L. Roth,Vadim Cherezov Raymond C. Stevens Nature(2013) doi:10.1038/nature12167 Received15 January 2013 Accept ...
个人分类: 科研笔记|2260 次阅读|没有评论
分享 Desmond 3.4.0.2 source code released
袁曙光 2013-4-10 02:29
This new version finally update VIPARR tool from 3.x into 4.x which can handle NBFIX terms in CHARMM 36 protein FF and latest CHARMM 36 LIPIDS FF parameter sets. ____ &nbs ...
个人分类: 科研笔记|2475 次阅读|没有评论
分享 A Simulation Work Published on CELL
热度 1 袁曙光 2013-3-4 23:43
In most people's minds, modeling and simulation work can only be released in journal with IF 3-5 such as: J Chem Inf Model or PLOS Computational Biology and so on. However, if the work is good enough, it is still possible to be accepted by nowadays so called "CNS (CELL, Nature and Science)". He ...
个人分类: 科研笔记|3059 次阅读|2 个评论 热度 1
分享 SQLite Manager, a manager of Desmond .dms file
袁曙光 2013-2-23 22:35
The Desmond .dms file, which can be converted from Schrodinger Maestro file format .cms with command mae2dms, is quite difficult to modify by text editor. However, the .dms file actually is a SQLite database file, and w ith Sqlite3 command or SQLite Manager we can easily handle .dms file. Thanks ...
个人分类: 科研笔记|3204 次阅读|没有评论
分享 Compiling Desmond 3.4 from source code.
袁曙光 2013-2-14 17:30
Compiling Desmond from source code seems to be the most challenging work that I've ever found especially the latest V3.4. Fortunately, it was successfully compiled these days. During the sampling test, 2 CPU can even get up to 4 ns /day with NVE ensemble for a typical membrane system which is real ...
个人分类: 科研笔记|2914 次阅读|没有评论
分享 Compile VMD-1.9.1 from source code
袁曙光 2013-1-29 19:09
As the most widely used MD analysis tool, VMD isdistributedthe pre-compiled version for almost all kinds of platform. However, if we would like to use advanced module of VMD such as running python script or render scene with alternative engine, the pre-compiled versions are most likely ...
个人分类: 科研笔记|5176 次阅读|没有评论
分享 merry Christmas and happy new year
袁曙光 2012-12-20 23:55
merry Christmas and happy new year
个人分类: 科研笔记|2048 次阅读|没有评论
分享 C60 mushroom
袁曙光 2012-12-12 02:07
C60 mushroom
The arts of nature
个人分类: 科研笔记|2008 次阅读|没有评论
分享 First NMR GPCR structure released
热度 1 袁曙光 2012-10-23 22:38
The structure of the chemokine receptor CXCR1 in phospholipid bilayers was released these days in Nature Letters. This is the first NMR GPCR structure and The receptor is in liquid crystalline phospholipid bilayers, without modification of its amino acid sequence and under physiologicalconditions. S ...
个人分类: 科研笔记|2838 次阅读|1 个评论 热度 1

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