ABEEMσπ模型生物大分子电荷分布并行处理的研究的开题报告.docx

ABEEMσπ模型生物大分子电荷分布并行处理的研究的开题报告

Title:ParallelProcessingofElectrostaticCalculationsintheABEEMσπModelofBiomacromolecules

Introduction:

Theaccuratecalculationofelectrostaticpropertiesofbiomacromoleculesiscriticaltounderstandingtheirbiologicalfunctions.TheABEEMσπmodelisapopularcomputationalmethodthatdescribesthechargedistributionofbiomoleculesbasedontheiratomicstructures.However,theelectrostaticcalculationsinthismodelrequireasignificantamountofcomputationalresourcesandcanbetime-consuming.Parallelprocessingtechniquescanbeemployedtoimprovetheperformanceandefficiencyofthesecalculations.

Objectives:

TheobjectiveofthisstudyistodevelopaparallelprocessingalgorithmtoacceleratetheelectrostaticcalculationsintheABEEMσπmodelofbiomacromolecules.

Methods:

TheparallelprocessingalgorithmwillbeimplementedusingMPI(MessagePassingInterface)andOpenMP(OpenMulti-Processing)programmingmodels.TheMPImodelwillbeusedtodistributetheworkloadacrossmultipleprocessors,whiletheOpenMPmodelwillenableparallelprocessingoneachprocessor.Thealgorithmwillbetestedonahigh-performancecomputingclusterusingabenchmarkdatasetofbiomolecules.

ExpectedResults:

WeexpectourparallelprocessingalgorithmtosignificantlyreducethecomputationaltimerequiredforelectrostaticcalculationsintheABEEMσπmodel.Theresultswillbecomparedwiththeserialimplementationofthealgorithmtodemonstratetheefficiencyoftheparallelprocessingtechnique.Wewillalsoevaluatethescalabilityofthealgorithmbytestingitonlargerbiomoleculesandincreasingthenumberofprocessors.

Conclusion:

ThedevelopmentofaparallelprocessingalgorithmforelectrostaticcalculationsintheABEEMσπmodelcangreatlyreducethecomputationaltimerequiredforthesecalculations.Thiswillenableresearcherstostudylargerandmorecomplexbiomolecules,whichcanprovidevalu