Science Blog of Dr. Yuan分享 This blog is mainly on Molecular molecular modelling and simulations


国际GPCR-DOCK 2021 大赛结果公布
2022-4-17 11:31
【引言】 蛋白质是生命的基础,蛋白质的结构和折叠直接影响着细胞和人体的各种生理功能。因此,通过实验或生物计算的方法解析或预测靶标蛋白的模型对当今新药研发而言至关重要。2021年,谷歌的AlphaFold2对蛋白质折叠带来了革命性的变化。在整个蛋白质PDB实验数据库当中大约有19万个大分子结构,然而膜蛋白的结构只 ...
个人分类: 科研笔记|1045 次阅读|没有评论
Breaking the next Cryo-EM resolution barrier
2020-6-5 08:48
冷冻电镜领域的又一大技术突破。解析蛋白质大分子最高分辨率可以高达1.25Å,每个原子清晰可见。 Single particle cryo-EM is a powerful method to solve the three-dimensional structures of biological macromolecules. The technological development of electron microscopes, detectors, automated procedu ...
个人分类: 科研笔记|1526 次阅读|没有评论
Merry Christmas and Happy New Year 2019-2020
2019-12-24 21:29
个人分类: 科研笔记|2133 次阅读|没有评论
Nobel Prize in Chemistry 2018
2018-10-3 17:57
The Royal Swedish Academy of Sciences has decided to award the #NobelPrize in Chemistry 2018 with one half to Frances H. Arnold and the other half jointly to George P. Smith and Sir Gregory P. Winter. Sir Gregory Winter, awarded the #NobelPrize in Chemistry, ...
个人分类: 科研笔记|3068 次阅读|没有评论
The first GPCR-Go complex structure resolved
2018-6-25 02:58
Cryo-EM structure of the serotonin 5-HT1B receptor coupled to heterotrimeric Go Nature (2018) Abstract G-protein-coupled receptors (GPCRs) form the largest family of receptors encoded by the human genome (around 800 genes). They transduce signals by coupling to a small number of ...
个人分类: 科研笔记|2122 次阅读|没有评论
A postdoc position in GPCR modelling
2018-4-23 22:38
ORGANISATION/COMPANY University of Warsaw RESEARCH FIELD Chemistry › Computational chemistry RESEARCHER PROFILE Recognised Researcher (R2) Established Researcher (R3) APPLICATION DEADLINE 06/05/2018 23:00 - Europe/Brussels LOCATION Poland ...
个人分类: 科研笔记|2270 次阅读|没有评论
Amber18 is now available
2018-4-19 04:08
The Amber suite version 18 is now released ( on April 17, 2018 ). The Amber18 package builds on AmberTools18 by adding the pmemd program, which resembles the sander (molecular dynamics) code in AmberTools, but provides (much) better performance on ...
个人分类: 科研笔记|3612 次阅读|没有评论
Opportunities and Challenges of a multi-scale cell model
2018-4-5 22:22
Opportunities and Challenges in Building a Spatiotemporal Multi-scale Model of the Human Pancreatic β Cell Cell (2018) Volume 173, Issue 1, p11–19, 22 March 2018 Figure 1. Tools for Deriving a Spatiotemporal Multi-scale Model of the Human Pancreatic b Cell Methods of interest ...
个人分类: 科研笔记|2339 次阅读|没有评论
QM calculation unravels the stereo selectivity
2017-12-14 17:53
Structural and Computational Insight into the Catalytic Mechanism of Limonene Epoxide Hydrolase Mutants in Stereoselective Transformations , JACS (2017), DOI: 10.1021/jacs.7b10278 Zhoutong Sun , Lian Wu , Marco Bocola , H.C. Stephen Chan , Richard Lonsdale , Xu-Dong ...
个人分类: 科研笔记|2033 次阅读|没有评论
Computational modelling identified the real catalytic site
2017-11-16 18:11
GyrI-like proteins catalyze cyclopropanoid hydrolysis to confer cellular protection. Nature Communications, Yuan H., Zhang J., Cai Y., Wu S., Yang K., Chan S., Huang W., Jin W., Li Y., Yin Y., Igarashi Y., Yuan S. * , Zhou J.*, Tang G.* (2017), doi:10.1038/s41467-017-01508-1 Mutagen ...
个人分类: 科研笔记|1839 次阅读|没有评论

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