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分享 an improved force field for folded and disordered protein
袁曙光 2017-8-20 15:32
CHARMM36m: An Improved Force Field for Folded and Intrinsically Disordered Proteins. Nature Methods, 2017 Jan; 14(1): 71–73. doi: 10.1038/nmeth.4067 Disordered protein is a challenge for molecular dynamic simulations, especially considering the lack of a proper force field. In a rece ...
个人分类: 科研笔记|1507 次阅读|没有评论
分享 Two postdoc positions
袁曙光 2017-8-16 22:32
Professor Jianing Li has an opening of a postdoctoral fellow in the Department of Chemistry at the University of Vermont (UVM). Candidates with a Ph.D. degree in Computational Chemistry or related fields, and a strong background in modeling biological and/or organic systems with programming experie ...
1321 次阅读|没有评论
分享 A Postdoctoral Position - Peptide Chemistry and Drug Design
袁曙光 2017-7-28 17:27
Job description The Molecular Pharmacy group at the Pharmacenter of the University of Basel is looking for highly motivated candidates for a full-time postdoctoral position in peptide chemistry and drug design. The position is available starting in September 2017. Who we are: Our multi-disci ...
1367 次阅读|没有评论
分享 Enantioselectivity of a Defluorinase
袁曙光 2017-7-28 17:22
J. Am. Chem. Soc. DOI: 10.1021/jacs.7b06019 Publication Date (Web): July 25, 2017 Jian-bo Wang, Adriana Ilie, Shuguang Yuan*, and Manfred T. Reetz* The possibility of a double Walden inversion mechanism of the fluoracetate dehalogenase FAcD (RPA1163) has been studied by subjecti ...
1126 次阅读|没有评论
分享 China hits milestone in developing quantum computer
袁曙光 2017-5-3 17:50
High-efficiency multiphoton boson sampling Nature Photonics (2017) doi:10.1038/nphoton.2017.63 full text News Link Boson sampling is considered as a strong candidate to demonstrate ‘quantum computational supremacy’ over classical computers. However, previous proof-of- ...
1585 次阅读|没有评论
分享 Martini Coarse-Graining Workshop 2017
袁曙光 2017-4-26 22:12
Where : University of Groningen, Groningen, The Netherlands: http://www.rug.nl/staff/location/5161 http://www.rug.nl/fse/organization/locaties http://www.zernikecampusgroningen.nl/download-plattegrond When : August 20-25, 2017. The workshop starts Sunday, August 20, 20:00 hou ...
个人分类: Linux相关|1281 次阅读|没有评论
分享 Implementing WebGL and HTML5 in visualziation and CADD
袁曙光 2017-4-16 21:47
Web browsers have long been recognized as potential platforms for remote macromolecule visualization. However, the difficulty in transferring large-scale data to clients and the lack of native support for hardware-accelerated applications in the local browser undermine the feasibility ...
1067 次阅读|没有评论
分享 All biology is computational biology
袁曙光 2017-3-15 15:29
by Florian Markowetz PLOS Biology Published: March 9, 2017 http://dx.doi.org/10.1371/journal.pbio.2002050 Abstract Here, I argue that computational thinking and techniques are so central to the quest of understanding life that today all biology is computational biology. Computational bio ...
1268 次阅读|没有评论
分享 EasyHybrid, a QM/MM interface for PyMOL
袁曙光 2017-3-15 02:02
The QM/MM calculation is very tedious because of difficulties in defining QM/MM region. EasyHybrid - GTKDynamo is free/open source software which, together with pDynamo, transforms PyMOL into a powerful interface for molecular modeling. The interface has been designed to ...
1801 次阅读|没有评论
分享 A free QM/MM tutorial course
袁曙光 2017-3-10 05:50
Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond May 15, 2017 to May 19, 2017 location : CECAM-HQ-EPFL, Lausanne, Switzerland registeration: https://www.cecam.org/workshop-0-1477.html Day 1 - May, 15th 2017 Opening. Introduction to Q ...
1719 次阅读|没有评论

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