摘要
Apreviouslypublishednewrotationfunctionhasbeenimprovedbyusingadynamiccorrelationcoefficientaswellastwonewscoringfunctionsofrelativeentropyandmean-square-residuestomaketherotationfunctionmorerobustandindependentofaspecificsetofweightsforscoringandranking.ThepreviouslydescribednewrotationfunctioncalculatestherotationfunctionofmolecularreplacementbymatchingthesearchmodeldirectlywiththePattersonvectormap.Thesignal-to-noiseratioforthecorrectmatchwasincreasedbyaveragingallthematchingpeaks.Severalmatchingscoreswereemployedtoevaluatethegoodnessofmatching.Thesematchingscoreswerethencombinedintoasingletotalscorebyoptimizingasetofweightsusingthelinearregressionmethod.Itwasfoundthatthereexistsanoptimalsetofweightsthatcanbeappliedtotheglobalrotationsearchandthecorrectsolutioncanberankedinthetop100orless.However,thissetofoptimalweightsingeneralisdependentonthesearchmodelsandthecrystalstructureswithdifferentspacegroupsandcellparameters.Inthiswork,wetrytosolvethisproblembydesigningadynamiccorrelationcoefficient.Itisshownthatthedynamiccorrelationcoefficientworksforavarietyofspacegroupsandcellparametersintheglobalsearchofrotationfunction.Wealsointroducetwonewmatchingscores:relativeentropyandmean-square-residues.Lastbutnotleast,wediscussedavalidmethodfortheoptimizationoftheadjustableparametersformatchingvectors.
出版日期
2010年10月20日（中国期刊网平台首次上网日期，不代表论文的发表时间）
