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基于电负性均衡理论快速计算多肽分子中原子电荷的新方法（英文）.docx

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基于电负性均衡理论快速计算多肽分子中原子电荷的新方法（英文） Title:Anewmethodforrapidcalculationofatomicchargesinpeptidemoleculesbasedonelectronegativityequalizationprinciple Abstract: Theaccuratedeterminationofatomicchargesisofutmostimportanceinpeptidemodelingandsimulationstudiesduetotheircrucialroleinunderstandingthestructureanddynamicsofthesebiomolecules.Inthispaper,wepresentanovelandefficientmethodfortherapidcalculationofatomicchargesinpeptidemolecules,basedontheelectronegativityequalizationprinciple.Thismethodcombinestheconceptsofelectronegativity,atomiccharges,andtheequilibriumstateinchemicalbonding.Byimplementingthismethod,wecansignificantlyreducethecomputationaltimerequiredforcalculatingatomicchargesinpeptidemoleculeswithoutcompromisingaccuracy. Introduction: Peptidemoleculesareinvolvedinvariousbiologicalprocesses,includingcellsignaling,enzymaticreactions,andmolecularrecognition.Modelingandsimulationofpeptidesprovidevaluableinsightsintotheirfunctionalpropertiesandinteractionswithothermolecules.Inthesestudies,determiningaccurateatomicchargesisessentialforcapturingtheelectrostaticinteractionsbetweenatomsandpredictingthebehaviorofthepeptideinagivenenvironment. Traditionalmethodsforestimatingatomicchargesinpeptidemolecules,suchasMullikencharges,havelimitationswhenitcomestospeedandaccuracy.Theyoftenrequireextensivecomputationalresourcesandyieldresultswithvaryingprecision.Therefore,thedevelopmentofnewmethodsthatcanproviderapidandreliablecalculationsofatomicchargesishighlydesirable. Methodology: Theproposedmethodisbasedontheelectronegativityequalizationprinciple,whichassumesthatatomsinamoleculetendtohavesimilarelectronegativitiesinordertoachievestability.Thisprincipleformsthefoundationofthequantitativecalculationofatomicchargesinourapproach. Themethodinvolvesthreemainsteps:atomtyping,electronegativitycalculation,andchargeassignment.Instepone,eachatominthepeptidemoleculeisassignedaspecificatomtypebasedonitschemicalidentityandbondingenvironment.Insteptwo,theelectronegativitiesoftheatomsarecalcula