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最大的超级计算机bio-simulation揭示关键艾滋病毒防护壳结构


编辑:admin 时间:2018-09-16

Klaus Schulten, professor of physics; and Juan Perilla, postdoc with Theoretical and Computational Biophysics Group at the Beckman Institute with projection of atomic-level detail of the structure of the HIV capsid (outer shell)。

Klaus Schulten, professor of physics; and Juan Perilla, postdoc with Theoretical and Computational Biophysics Group at the Beckman Institute with projection of atomic-level detail of the structure of the 大发HIV capsid (outer shell)。

One big obstacle scientists face in their efforts to develop effective drugs against HIV is the virus’; capsid –; an outer cell membrane-derived envelope and an inner viral protein shell that protects HIV essential proteins and genetic information。 Current drugs have a hard time breaching this structure, however this might change。 Using a supercomputer that crunched immense amounts of data, scientists have recently reported they have decoded the structure that contains and protects HIV’s genetic material。

“The capsid is critically important for HIV replication, so knowing its structure in detail could lead us to new drugs that can treat or prevent the infection,” said senior author Peijun Zhang, associate professor at the University of Pittsburgh School of Medicine。“This approach has the potential to be a powerful alternative to our current HIV therapies, which work by targeting certain enzymes, but drug resistance is an enormous challenge due to the virus’ high mutation rate。”

The capsid is one tricky fellow though, and accurately describing its structure was no easy task by any means。 For one, the shell is comprised of nonuniform combinations of five- and six-subunit protein structures that link together to form an asymmetric shape。 To model it, scientists had to piece together each of the 3 to 4 million atoms comprising it, while also  accounting for all of the water molecules and salt ions also present, creating an output of some 64 million atoms。

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