Molekulārās dinamikas trajektorijas analīzes koda izstrāde fluorbenzoskābju pašasociācijas pētījumiem

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RESEARCH PRODUCT

Molekulārās dinamikas trajektorijas analīzes koda izstrāde fluorbenzoskābju pašasociācijas pētījumiem

Andrievs Auseklis Auziņš

subject

GROMACS MOLEKULĀRĀ DINAMIKA SIMULĀCIJA FLUORA BENZOSKĀBE PAŠASOCIĀCIJA Ķīmija

description

Molekulārās dinamikas trajektorijas analīzes koda izstrāde fluorbenzoskābju pašasociācijas pētījumiem. Auziņš A. A., zinātniskais vadītājs Dr. ķīm. Bobrovs R. Bakalaura darbs, 41 lappuses, 21 attēli, 1 tabula, 16 literatūras avoti, 2 pielikumi. Latviešu valodā. Darbā izstrādāta “python” programmatūra mazmolekulāru organisko savienojumu šķīdumu molekulārās dinamikas trajektoriju analīzei. Izstrādātais kods ļauj raksturot molekulāro pašasociātu ģeometriju, veidu, dzīves laiku, relatīvo stabilitāti, grupēt pašasociātus pēc mijiedarbību veidiem un eksportēt pašasociātu dimēru koordinātas atsevišķā trajektorijas failā. Programmas izstrādes laikā optimizēta koda ātrdarbība, paralelizēšana un atmiņas ekonomēšanā. Izstrādātās programmatūras pielietojuma iespējas demonstrētas fluorbenzoskābes šķīdumu molekulārās dinamikas simulāciju analīzē.

year	journal	country	edition	language
2020-01-01

https://dspace.lu.lv/dspace/handle/7/52251

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