Science Blog of Dr. Yuan分享 http://blog.sciencenet.cn/u/albumns This blog is mainly on Molecular molecular modelling and simulations

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Science Arts 2
2011-7-19 04:02
Science Arts 2
DNA Binds to Protein ABT-737 Binds to Bcl-XL Antagonist Binds to GPCR
个人分类: 科研笔记|3712 次阅读|没有评论
Desmond Configuration in Cluster
2011-7-16 13:17
Configure the schrodinger.hosts in /home/user/.schrodinger folder 1. with multiple nodes in the same host name: 32a host: myhost queue: PBS qargs:&n ...
个人分类: 科研笔记|3852 次阅读|没有评论
Membrane Protein Simulation with Desmond
热度 1 2011-6-25 02:59
Membrane Protein Simulation with Desmond
Desmond supports algorithms typically used to perform fast and accurate molecular dynamics. Long-range electrostatic energy and forces can be calculated using particle-mesh-based Ewald techniques.Constraints can be enforced using the M-SHAKE algorithm. These approaches can be used in combination w ...
个人分类: 科研笔记|8212 次阅读|1 个评论 热度 1
humor at conference
热度 2 2011-5-24 21:22
Recently, I am attendinga conference in Utrecht, Netherlands. Some speakers (PhD student)made mistakes during the presentation. Although scientists are quit serious for most cases, they still have humors: 1. one speaker madespellingmistakes for his institut ...
个人分类: 科研笔记|2809 次阅读|6 个评论 热度 2
Science Arts
热度 3 2011-5-22 20:11
Science Arts
Protein-ligand interaction Membrane protein Induced Fit docking
个人分类: 科研笔记|4415 次阅读|1 个评论 热度 3
Is 5Å big enough for your docking grid box?
2011-5-12 03:04
Is 5Å big enough for your docking grid box?
Recently, I am preparing a manual script for previous work. When someone read it he claimed in the email: "your gird box for docking is too small to include the whole molecule. I measure the distance between two atoms in the ligand and it is11 Å , but you defined y ...
个人分类: 科研笔记|3362 次阅读|没有评论
Potential Molecular Modelling Journal IF
热度 1 2011-4-26 22:25
PLOS COMPUTATIONAL BIOLOGY PLOS COMPUT BIOL 5.8 CHEMISTRY-A EUROPEAN JOURNAL  CHEM-EUR J 5.3 CURRENT MEDICINAL CHEMISTRY CURR MED CHEM &nbs ...
个人分类: 科研笔记|2745 次阅读|1 个评论 热度 1
Another Ramachandra Plot
热度 4 2011-4-11 14:55
Another Ramachandra Plot
个人分类: 科研笔记|3208 次阅读|5 个评论 热度 4
a self rendered figure
2011-2-28 02:14
a self rendered figure
个人分类: 科研笔记|3910 次阅读|没有评论
[转载]Rosetta Commons 3.2 released
2011-2-4 21:41
Download http://www.rosettacommons.org/software/ Forum : http://www.rosettacommons.org/forum New features of the current release (Rosetta 3.2) Comparative Modeling: This application build structural models of proteins using one or more known structures as templates for mode ...
个人分类: 科研笔记|5395 次阅读|没有评论

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