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1、PhysicaScriptaINVITEDCOMMENT•OPENACCESSRelatedcontent-ChallengingchemicalconceptsthroughMolecularsimulationbyknowledgeablequantumchargedensityofmoleculesandcrystalsCarloGattiatoms-Applicationsoflarge-scaledensityfunctionaltheoryinbiologyDanielJColeandNi
2、cholasDMHineTocitethisarticle:PaulLAPopelier2016Phys.Scr.91033007-PolarizationeffectsinmolecularmechanicalforcefieldsPiotrCieplak,François-YvesDupradeau,YongDuanetal.Viewthearticleonlineforupdatesandenhancements.Recentcitations-Theaccuracyofabinitiocalc
3、ulationswithoutabinitiocalculationsforchargedsystems:KrigingpredictionsofatomisticpropertiesforionsinaqueoussolutionsNicodemoDiPasqualeetal-Site-specificbindingofawatermoleculetothesulfadrugssulfamethoxazoleandsulfisoxazole:alaser-desorptionisomer-speci
4、ficUVandIRstudyThomasUhlemannetal-TheeffectsofhigherordersofperturbationtheoryonthecorrelationenergyofatomsandbondsinmoleculesMarkA.VincentetalThiscontentwasdownloadedfromIPaddress117.165.40.132on31/08/2018at13:09
5、RoyalSwedishAcademyofSciencesPhysicaScr
6、iptaPhys.Scr.91(2016)033007(16pp)doi:10.1088/0031-8949/91/3/033007InvitedCommentMolecularsimulationbyknowledgeablequantumatomsPaulLAPopelierManchesterInstituteofBiotechnology(MIB),131PrincessStreet,Manchester,M17DN,GreatBritain,UKSchoolofChemistry,Unive
7、rsityofManchester,OxfordRoad,ManchesterM139PL,GreatBritain,UKE-mail:pla@manchester.ac.ukReceived26December2015Acceptedforpublication12January2016Published24February2016AbstractWeareatthedawnofmolecularsimulationsbeingcarriedout,literally,byatomsendowedb
8、yknowledgeofhowtobehavequantummechanicallyinthevicinityofotheratoms.The‘next–next-generation’forcefieldthataimstoachievethisiscalledQCTFF,fornow,althoughamorepronounceablenamewillbesuggestedintheconclusion.ClassicalforcefieldssuchasAMBERmimictheinteratomi
9、cenergyexperiencedbyatomsduringamolecularsimulation,withsimpleexpressionscapturingarelationshipbetweenenergyandnuclearposition.Suchforcefieldsneitherseetheelectrondensitynorexchange-delocalizationitself,orexactelectrostaticinterac
