[PDF]     https://doi.org/10.3952/physics.2026.66.2.4

Open access article / Atviros prieigos straipsnis
Lith. J. Phys. 66, 91–106 (2025)
 

INFLUENCE OF Fe2+ ON LIPID ORIENTATION IN THE CELL MEMBRANE BILAYER: QUANTUM CHEMICAL MODELLING
  Teresė Kondrotaitė-Intėa,b, Alytis Gruodisc, and Gintautas Saulisb
aDepartment of Mechanical and Materials Engineering, Vilnius Gediminas Technical University, Plytinės 25, 10105 Vilnius, Lithuania
bDepartment of Biology, Faculty of Natural Sciences, Vytautas Magnus University, Universiteto 10-314, Akademija, 53361 Kaunas, Lithuania
cInstitute of Chemical Physics, Vilnius University, Saulėtekio 3, 10257 Vilnius, Lithuania
Email: alytis.gruodis@ff.vu.lt; gintautas.saulis@vdu.lt; terese.kondrotaite@gmail.com

Received 29 December 2025; accepted 21 January 2026

To understand the dynamics of hole formation and the progression of hole closure in the membrane layer at the molecular level, the structures of phospholipids and iron-ion associates were modelled using quantum-mechanical methods. It has been found that metal ion fixation to the lipid chain is insignificant in forming lipid conformational movement. Similarly, metal ion fixation in the case of the –N(CH3)3 head in the lipid head group is not formed. The iron ion binds two lipid molecules in the orthophosphoric region, forming an energetically stable bridge between orthophosphoric fragments. As a result of this process, the lipid aliphatic chains change their conformation: a curved chain forms around the metal ion centre from a straight structure. A typical molecular charge redistribution during excitation was determined and described. It is stated that, due to the energetically favourable position of the Fe2+ ion, one lipid serves as a charge donor and the other as a charge acceptor.
Keywords: Fe2+ ion, phospholipids, lipid–Fe–lipid associate, complex stability


Fe2+ ĮTAKA LIPIDŲ ORIENTACIJAI LĄSTELĖS MEMBRANOS DVISLUOKSNYJE: MODELIAVIMAI KVANTINĖS CHEMIJOS METODAIS
Teresė Kondrotaitė-Intėa,b, Alytis Gruodisc, Gintautas Saulisb
aFizinių ir technologijos mokslų centro Optoelektronikos skyrius, Vilnius, Lietuva
bVilniaus universiteto Fizikos fakulteto Taikomosios elektrodinamikos ir telekomunikacijų institutas, Vilnius, Lietuva
cVilniaus universiteto Fizikos fakulteto Fotonikos ir nanotechnologijų institutas, Vilnius, Lietuva
 
Siekiant suprasti ląstelės membranos skyles formuojančių procesų dinamiką ir skylės užsidarymo progresavimą sluoksnyje žemiausiu molekuliniu lygmeniu, buvo atliktas fosfolipidų ir geležies jonų asociatų struktūros modeliavimas kvantinės molekulinės teorijos metodais. Nustatyta, kad metalo jonų fiksavimasis prie lipidų grandinės nevyksta. Panašiai, metalo jono prisijungimas prie lipidų galvos grupės –N(CH3)3 yra neįmanomas. Geležies jonas jungia dviejų lipidų molekulės ortofosforo fragmentus, taip sudarydamas energetiškai stabilų tiltą. Šio proceso rezultatas – lipidų alifatinės grandinės keičia konformaciją – iš tiesios struktūros susiformuoja lenkta grandinė link metalo jono. Buvo nustatytas ir aprašytas tipiškas molekulinio krūvio persiskirstymas įvykstant sužadinimui. Teigiama, kad dėl energetiškai palankios Fe2+ jono padėties viena lipidų molekulė tampa krūvio donoru, o kita – krūvio akceptoriumi.


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