Karplus, Levitt, Warshel win Nobel chemistry prize for cyber experiments

Three U.S.-basedscientistswonthisyear'sNobelPrizeinchemistryonWednesdayfordevelopingpowerfulcomputermodelsthatresearchersusetounderstandcomplexchemicalinteractionsandcreatenewdrugs.

Research in the 1970s by Martin Karplus, Michael Levitt and AriehWarshel has led to programs that unveil chemical processes such as how exhaust fumes are purified or how photosynthesis takes place in green leaves, the Royal Swedish Academy of Sciences said. Thatkindofknowledgemakesitpossibletofindthebestdesignforthingslikenewdrugs, solarcellsorcatalyticconvertersforcars.

Thestrengthofthewinningworkisthatitcanbeusedtostudyallkindsofchemistry, theacademysaid.

"Thisyear'sprizeisabouttakingthechemicalexperimenttocyberspace," saidStaffanNormark, theacademy'ssecretary.

Allthreescientistsbecame U.S. citizens. Karplus, an 83-year-old U.S. andAustriancitizen, splitshistimebetweentheUniversityofStrasbourg, France, andHarvardUniversity. TheacademysaidLevitt, 66, is a British, U.S., andIsraelicitizenand a professoratStanfordUniversitySchoolofMedicine. Warshel, 72, is a U.S. andIsraelicitizenaffiliatedwiththeUniversityofSouthernCaliforniainLosAngeles.

LevitttoldTheAssociatedPresstheawardrecognizedhimforworkhehaddonewhenhewas 20, beforeheevenhadhisPhD.

"It was just me being in the right place at the right time and maybe having a few good ideas," he said, speaking by telephone from his home in Stanford, California.

"It's sort of nice in more general terms to see that computational science, computational biology is being recognized," he added. "It'sbecome a verylargefieldandit'salwaysinsomewaysbeenthepoorsister, ortheuglysister, toexperimentalbiology."

Jokingly, hesaidthebiggestimmediateimpactoftheNobelPrizewouldbehisneedfordancelessonsbeforeappearingattheNobelbanquet.

"I would say the only real change in my life is I need to learn how to dance because when you go to Stockholm you have to do ballroom dancing," Levitt said. "Thisisthebigproblem I haverightnow."

Karplustoldthe AP the 5 a.m. callfromtheNobeljudgeshadhimworriedthatthecallermightbebearingbadnews.

"Usuallyyouthinkwhenyouget a callat 5 o'clockinthemorningit'sgoingtobebadnews, youknow, something'shappened. Mydaughter, youknow, whoisinIsrael, mighthavebeenrunoverby a carorsomethingorother.

"But it turned out to be good news and, after a while, I finally understood it was a call from Sweden and .I hadbeenawarded a NobelPrizeinchemistrywithtwootherpeople," Karplussaid.

Warshel, speakingbytelephoneto a newsconferenceinStockholm, saidhewas "extremelyhappy" tohavebeenwokenupinthemiddleofthenightinLosAngelestofindouthewouldsharethe $1.2 millionprize, andlooksforwardtocollectingitintheSwedishcapital.

"Inshort, whatwedevelopedis a waywhichrequirescomputerstolook, totakethestructureoftheproteinandthentoeventuallyunderstandhowexactlyitdoeswhatitdoes," Warshelsaid.

Whenscientistswantedtosimulatecomplexchemicalprocessesoncomputers, theyusedtohavetochoosebetweensoftwarethatwasbasedonquantumphysics, whichappliesonthescaleofanatom, orclassicalNewtonianphysics, whichoperatesatlargerscales. Theacademysaidthethreelaureatesdevelopedcomputermodelsthat "opened a gatebetweenthesetwoworlds."

While quantum mechanics is more accurate, it's impossible to use on large molecules because the equations are too complex to solve. Byusingquantummechanicsonlyforkeypartsofmoleculesandclassicalphysicsfortherest, theblendedapproachdeliverstheaccuracyofthequantumapproachwithmanageablecomputations.

Working together at Harvard in the early 1970s, Karplus and Warshel developed a computer program that brought together classical and quantum physics. WarshellaterjoinedforceswithLevittattheWeizmanninstituteinRehovot, Israel, andattheUniversityofCambridgeinBritain, todevelop a programthatcouldbeusedtostudyenzymes.

JeremyBerg, a professorofcomputationalandsystemsbiologyattheUniversityofPittsburgh, saidthewinningworkgivesscientists a waytounderstandcomplicatedreactionsthatinvolvethousandstomillionsofatoms.

"There are thousands of laboratories around the world using these methods, both for basic biochemistry and for things like drug design," said Berg, former director of the National Institute of General Medical Sciences in Bethesda.

Manydrugcompaniesusecomputersimulationstoscreensubstancesfortheirpotentialasmedicines, whichletsthemfocustheirchemistrylabworkonthosethatlookpromising, hesaid.

MarindaLiWu, presidentoftheAmericanChemicalSociety, wasequallyenthusiasticabouttheaward.

"I thinkit'sfabulous," shesaidin a telephoneinterview. "They'retalkingaboutthepartneringoftheoreticianswithexperimentalists, andhowthishasledtogreaterunderstanding."

Thatis "bringingbetterunderstandingtoproblemsthatcouldn'tbesolvedexperimentally," shesaid. "We'restartingasscientiststobetterunderstandthingslikehowpharmaceuticaldrugsinteractwithproteinsinourbodytotreatdiseases. Thisisvery, veryexciting."

Earlierthisweek, threeAmericanswontheNobelPrizeinmedicinefordiscoveriesabouthowkeysubstancesaremovedaroundwithincellsandthephysicsawardwenttoBritishandBelgianscientistswhosetheorieshelpexplainhowmatterformedintheuniverseaftertheBigBang.

TheNobelPrizeinliteraturewillbeannouncedonThursday, theNobelPeacePrizeonFridayandtheeconomicsprizeonMonday.

AllNobelPrizeswillbepresentedtothewinnersonDec. 10, theanniversaryofprizefounderAlfredNobel'sdeathin 1896.

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