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分享 The first GPCR/arrestin complex structure released
袁曙光 2015-7-23 14:54
Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser Nature (2015) doi:10.1038/nature14656 full text PDB: 4ZWJ Abstract: G-protein-coupled receptors (GPCRs) signal primarily through G proteins or arrestins. Arrestin binding to GPCRs blocks G protein interaction a ...
个人分类: 科研笔记|2256 次阅读|没有评论
分享 do we really need expensive calculation for binding dG?
袁曙光 2015-7-22 02:32
Predicting ligand activities towards a specific target is always a hot topic in computational structural biology and drug discovery. For this purpose, many technologies are developed or being improved: from optimizing scoring function to QSAR model; from MM/GBSA to MM/PBSA; from potential mean for ...
1847 次阅读|没有评论
分享 The principle of GPCR Ligand specificity
袁曙光 2015-5-13 14:53
Yuan S*, Palczewski K, Peng Q, Kolinski M, Vogel H,* and Filipek S* Angew. Chem. Int. Edt. (2015) DOI: 10.1002/anie.201501742 Full Text G-protein-coupled receptors (GPCRs) are important targets for treating severe diseases. However why certain molecules act as activators whereas others, wi ...
1539 次阅读|没有评论
分享 WATsite, a free useful tool for hydration site prediction
袁曙光 2015-5-4 22:29
All protein ligand interactions take place in bulk environment. It is important to predict how water molecules in the binding pocket affect their interactions. Thus, a number of tools, including WATsite , Waterdock , Schrodinger Watermap , OpenEYE SZMAP and WaterLap , were developed for this ...
个人分类: 科研笔记|1668 次阅读|没有评论
分享 Crystal structures of adiponectin receptors released
热度 1 袁曙光 2015-4-17 21:12
Nature 520, 312–316 (16 April 2015) doi:10.1038/nature14301 Full text Abstract Adiponectin stimulation of its receptors, AdipoR1 and AdipoR2, increases the activities of 5′ AMP-activated protein kinase (AMPK) and peroxisome proliferator-activated receptor (PPAR), respectively, thereby c ...
个人分类: 好文转载|1536 次阅读|2 个评论 热度 1
分享 creating USB stick Windows/Linux installer under Linux
袁曙光 2015-3-5 15:20
Nowadays it is more and more popular to install an OS from usb stick because of it is faster than DVD disk and rewriterable. Here are some Linux tools for creating USB stick installer for Windows and Linux. (1)WINUSB: creating Windows usb installer from ISO image or real DVD download from ...
个人分类: Linux相关|1840 次阅读|没有评论
分享 Schrodinger 2015-1 released
热度 2 袁曙光 2015-2-11 21:32
From http://www.schrodinger.com New features: Molecular Dynamics New mixed all-atom/coarse grain (AACG) capability (command line only) Enables more rapid simulation of proteins in water and membranes Protein-ligand pocket detection with AACG pocket_finde Maest ...
个人分类: Linux相关|2942 次阅读|3 个评论 热度 2
分享 2014 FDA drug approvals
袁曙光 2015-2-9 18:32
From Nature Reviews Drug Discovery 14, 77–81(2015) doi:10.1038/nrd4545 Drug (brand name) Sponsor Properties Indications Review types Dapagliflozin (Farxiga) AstraZeneca SGLT2 inhibitor Type 2 diabetes S Tasimelteon (Hetlioz) Vanda Melatonin-receptor agonist ...
个人分类: 好文转载|2207 次阅读|没有评论
分享 Generic GPCR residue numbering
袁曙光 2015-2-1 23:14
Trends in pharmacological science, Volume 36, Issue 1, p22–31, January 2015 Abstract Generic residue numbers facilitate comparisons of, for example, mutational effects, ligand interactions, and structural motifs. The numbering scheme by Ballesteros and Weinstein for residues within the cl ...
个人分类: 科研笔记|2914 次阅读|没有评论
分享 Structure of Ca2+ ion channel solved at near atomic level
袁曙光 2014-12-22 04:54
Nature (2014) doi:10.1038/nature14063 Received 12 September 2014 Accepted 12 November 2014 Published online 15 December 2014 full text: http://www.nature.com/nature/journal/vaop/ncurrent/full/nature14063.html The ryanodine receptors ...
个人分类: 科研笔记|1608 次阅读|没有评论

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