Crowd-Science-Gamers solve decade old Molecular Puzzle

Gepostet vor 5 Jahren, 9 Monaten in #Games #Misc #Science #Chemistry

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Seit Jahren arbeiten Wissenschaftler an der Entschlüsselung der molekularen Struktur eines Enzyms, das die Verbreitung eines AIDS-ähnlichen Virusses bei Rhesus-Affen regelt. Sie haben's seit Jahren nicht hinbekommen, also haben sie's als „Quest“ beim Molekular-Puzzle-Game Fold.it angeboten. Die Zocker hatten das Enzym in zehn Tagen entschlüsselt. For science, you monster!

For more than a decade, an international team of scientists has been trying to figure out the detailed molecular structure of a protein-cutting enzyme from an AIDS-like virus found in rhesus monkeys. Such enzymes, known as retroviral proteases, play a key role in the virus' spread — and if medical researchers can figure out their structure, they could conceivably design drugs to stop the virus in its tracks. The strategy has been compared to designing a key to fit one of Mother Nature's locks.

The problem is that enzymes are far tougher to crack than your typical lock. There are millions of ways that the bonds between the atoms in the enzyme's molecules could twist and turn. To design the right chemical key, you have to figure out the most efficient, llowest-energy configuration for the molecule — the one that Mother Nature herself came up with.

That's where Foldit plays a role. The game is designed so that players can manipulate virtual molecular structures that look like multicolored, curled-up Tinkertoy sets. The virtual molecules follow the same chemical rules that are obeyed by real molecules. When someone playing the game comes up with a more elegant structure that reflects a lower energy state for the molecule, his or her score goes up. If the structure requires more energy to maintain, or if it doesn't reflect real-life chemistry, then the score is lower.

More than 236,000 players have registered for the game since its debut in 2008.

The monkey-virus puzzle was one of several unsolved molecular mysteries that a colleague of Khatib's at the university, Frank DiMaio, recently tried to solve using a method that took advantage of a protein-folding computer program called Rosetta. "This was one of the cases where his method wasn't able to solve it," Khatib said.

Fortunately, the challenge fit the current capabilities of the Foldit game, so Khatib and his colleagues put the puzzle out there for Foldit's teams to work on. "This was really kind of a last-ditch effort," he recalled. "Can the Foldit players really solve it?"

They could. "They actually did it in less than 10 days," Khatib said.

Gamers solve molecular puzzle that baffled scientists, mehr bei Science Daily: Gamers Succeed Where Scientists Fail: Molecular Structure of Retrovirus Enzyme Solved, Doors Open to New AIDS Drug Design (via MeFi)

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