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分享 Hazards Of Functional Groups
袁曙光 2014-4-18 03:12
Small structural modifications can significantly affect the pharmacokinetic properties of drug candidates. Most of the time in drug discovery are spend in optimizing compound properties including absorption, distribution, metabolism, and excretion (ADME). The four criteria all influence ...
个人分类: 科研笔记|3320 次阅读|没有评论
分享 PyMOL v1.7.0.0 Release Notes
袁曙光 2014-2-4 23:33
Release Date: January 14, 2014. Graphics new labels visual additions : connectors, backgrounds, and outlines Note: We are building an interface that will make it easier to control labels interactively so that you won’t need to remember all of these settings explicitly, but th ...
个人分类: 科研笔记|2642 次阅读|没有评论
分享 compile Gromacs-4.6.5 with plumed-2.0.1 patches (GPU, MPI)
热度 1 袁曙光 2014-1-13 17:20
1. compile plumed-2.0.1 download source code from: http://www.plumed-code.org/get-it tar xvf plumed-2.0.1.tgz cd plumed-2.0.1 export plumedir=/home/albert/install/source_code/plumed-2.0.1 export PLUMED_ROOT=/home/albert/install/source_code/plumed-2.0.1 export PLUMED_PREF ...
个人分类: 科研笔记|9938 次阅读|2 个评论 热度 1
分享 Merry Christmas and Happy New Year
袁曙光 2013-12-14 05:26
个人分类: 科研笔记|2252 次阅读|没有评论
分享 Plumed 2.0 released
袁曙光 2013-10-28 22:20
From PLUMED community We are very pleased to announce that PLUMED2 is available at www.plumed-code.org. Version 2.0 is a complete rewrite, so there is no way to write a complete set of differences with respect to PLUMED. Here is a summary of the major differences: - The input is simpler a ...
个人分类: 科研笔记|3432 次阅读|没有评论
分享 2013 Nobel Prize in Chem shared by computational biologist
袁曙光 2013-10-9 17:59
2013 Nobel Prize in Chemistry The Nobel Prize in Chemistry 2013 was awarded jointly to Martin Karplus, Michael Levitt and Arieh Warshel for the development of multiscale models for complex chemical systems . Press Release The computer — your Virgil in the world ...
个人分类: 科研笔记|2963 次阅读|没有评论
分享 b2AR structure stabilized by nanobody released on Nature
袁曙光 2013-10-4 14:22
Nature (2013) doi:10.1038/nature12572 Abstract G-protein coupled receptors (GPCRs) are integral membrane proteins that have an essential role in human physiology, yet the molecular processes through which they bind to their endogenou ...
个人分类: 科研笔记|2499 次阅读|没有评论
分享 crystal structure of CCR5 released on SCIENCE
袁曙光 2013-9-13 18:04
Published Online September 12 2013 Science Express Science DOI: 10.1126/science.1241475 Report Structure of the CCR5 Chemokine Receptor–HIV Entry Inhibitor Maraviroc Complex full text Abstract The CCR5 chemokine receptor acts as a co-receptor for HIV-1 viral entry. Here, we report ...
个人分类: 科研笔记|4348 次阅读|没有评论
分享 First structure of Class B GPCR released
袁曙光 2013-7-21 21:12
Structure of the human glucagon class B G-protein-coupled receptor Fai Yiu Siu,Min He,Chris de Graaf, et.al. Nature (2013) doi:10.1038/nature12393 Abstract : Binding of the glucagon peptide to the glucagon receptor (GCGR) triggers the release of glucose from the liver during fasting; thus GC ...
个人分类: 科研笔记|2239 次阅读|没有评论
分享 could it flip?
袁曙光 2013-5-26 19:12
The GPCRDOCK 2013 contest hosted by Scripps Institute was finished months ago with the released of 5HT1B and 5HT2B crystal structures bound with agonist molecule Ergotamine. I also attended this event and compared my models with the crystal structure. My models were built in Modeller templ ...
个人分类: 科研笔记|2519 次阅读|没有评论

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