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


2017-10-12 13:27
个人分类: 科研笔记|1701 次阅读|没有评论
Nobel Prize 2017 in Chemistry
2017-10-4 17:59
2017年诺贝尔奖被三位研究高分辨率冷冻电镜的科学家分享。 Jacques Dubochet, Joachim Frank and Richard Henderson win the 2017 Nobel prize in chemistry。 The citation reads that the trio scooped the prize “for developing cryo-electron microscopy for the high-resolution structure determination of b ...
2157 次阅读|没有评论
ParmEd, a cross-program parameter and topology file editor
热度 1 2017-10-3 02:33
Description ParmEd is a package designed to facilitate creating and easily manipulatingmolecular systems that are fully described by a common classical force field.Supported force fields include Amber, CHARMM, AMOEBA, and several others thatshare a similar functional form (e.g., GROMOS). ParmE ...
个人分类: 科研笔记|4896 次阅读|1 个评论 热度 1
Designing Safer Analgesics via u-Opioid Receptor Pathways
2017-9-21 19:16
HCS Chan, D McCarthy, J Li, K Palczewski, S Yuan *. Trends in Pharmacological Science (2017) DOI: Pain is both a major clinical and economic problem, affecting more people than diabetes, heart disease, and cancer combined. While a ...
个人分类: 科研笔记|1707 次阅读|没有评论
an improved force field for folded and disordered protein
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|2593 次阅读|没有评论
Two postdoc positions
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 ...
1922 次阅读|没有评论
A Postdoctoral Position - Peptide Chemistry and Drug Design
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 ...
1857 次阅读|没有评论
Enantioselectivity of a Defluorinase
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 ...
1800 次阅读|没有评论
China hits milestone in developing quantum computer
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- ...
2479 次阅读|没有评论

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