Valency of Ligand-Receptor Binding from Pair Potentials

J 2024

Valency of Ligand-Receptor Binding from Pair Potentials

MORTON, William Shakespeare; Robert VÁCHA a Stefano ANGIOLETTI-UBERTI

Základní údaje

Originální název

Valency of Ligand-Receptor Binding from Pair Potentials

Autoři

MORTON, William Shakespeare; Robert VÁCHA a Stefano ANGIOLETTI-UBERTI

Vydání

Journal of Chemical Theory and Computation, WASHINGTON, American Chemical Society, 2024, 1549-9618

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 5.500

Kód RIV

RIV/00216224:14740/24:00138980

Organizační jednotka

Středoevropský technologický institut

DOI

https://doi.org/10.1021/acs.jctc.4c00112

UT WoS

001189958800001

EID Scopus

2-s2.0-85188542928

Klíčová slova anglicky

TRANSFERRIN-RECEPTOR; MEDIATED ENDOCYTOSIS; CELLULAR UPTAKE; NANOPARTICLES; MEMBRANES

Štítky

14312020, 143160, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 21. 3. 2025 12:47, Mgr. Eva Dubská

Anotace

V originále

Coarse grained molecular dynamics simulations have been crucial for investigating the dynamics of nanoparticle uptake by cell membranes via ligand-receptor interactions. These models have enabled researchers to evaluate the effects of nanoparticle size, shape, and ligand distribution on cellular uptake. However, when pair potentials are used to represent ligand-receptor interactions, the number of receptors interacting with one ligand, valency, may vary. We demonstrate that the curvature of a nanoparticle, strength of ligand-receptor interactions, and ligand or receptor concentration change the valency, ranging from 3.4 to 5.1 in this study. Such a change in valency can create inaccurate comparisons between nanoparticles or even result in the uptake of smaller nanoparticles than would be expected. To rectify this inconsistency, we propose the adoption of a model based on bond formation and use it to determine the extent to which previous studies may have been affected. This work recommends avoiding pair potentials for modeling ligand-receptor interactions to ensure methodological consistency in nanoparticle studies.

Citovat

MORTON, William Shakespeare; Robert VÁCHA a Stefano ANGIOLETTI-UBERTI. Valency of Ligand-Receptor Binding from Pair Potentials. Journal of Chemical Theory and Computation. WASHINGTON: American Chemical Society, 2024, roč. 20, č. 7, s. 2901-2907. ISSN 1549-9618. Dostupné z: https://doi.org/10.1021/acs.jctc.4c00112.

@article{2481578,
   author = {Morton, William Shakespeare and Vácha, Robert and AngiolettiandUberti, Stefano},
   article_location = {WASHINGTON},
   article_number = {7},
   doi = {https://doi.org/10.1021/acs.jctc.4c00112},
   keywords = {TRANSFERRIN-RECEPTOR; MEDIATED ENDOCYTOSIS; CELLULAR UPTAKE; NANOPARTICLES; MEMBRANES},
   language = {eng},
   issn = {1549-9618},
   journal = {Journal of Chemical Theory and Computation},
   title = {Valency of Ligand-Receptor Binding from Pair Potentials},
   url = {https://pubs.acs.org/doi/10.1021/acs.jctc.4c00112},
   volume = {20},
   year = {2024}
}

TY  - JOUR
ID  - 2481578
AU  - Morton, William Shakespeare - Vácha, Robert - Angioletti-Uberti, Stefano
PY  - 2024
TI  - Valency of Ligand-Receptor Binding from Pair Potentials
JF  - Journal of Chemical Theory and Computation
VL  - 20
IS  - 7
SP  - 2901-2907
EP  - 2901-2907
PB  - American Chemical Society
SN  - 15499618
KW  - TRANSFERRIN-RECEPTOR
KW  - MEDIATED ENDOCYTOSIS
KW  - CELLULAR UPTAKE
KW  - NANOPARTICLES
KW  - MEMBRANES
UR  - https://pubs.acs.org/doi/10.1021/acs.jctc.4c00112
N2  - Coarse grained molecular dynamics simulations have been crucial for investigating the dynamics of nanoparticle uptake by cell membranes via ligand-receptor interactions. These models have enabled researchers to evaluate the effects of nanoparticle size, shape, and ligand distribution on cellular uptake. However, when pair potentials are used to represent ligand-receptor interactions, the number of receptors interacting with one ligand, valency, may vary. We demonstrate that the curvature of a nanoparticle, strength of ligand-receptor interactions, and ligand or receptor concentration change the valency, ranging from 3.4 to 5.1 in this study. Such a change in valency can create inaccurate comparisons between nanoparticles or even result in the uptake of smaller nanoparticles than would be expected. To rectify this inconsistency, we propose the adoption of a model based on bond formation and use it to determine the extent to which previous studies may have been affected. This work recommends avoiding pair potentials for modeling ligand-receptor interactions to ensure methodological consistency in nanoparticle studies.
ER  -

MORTON, William Shakespeare; Robert VÁCHA a Stefano ANGIOLETTI-UBERTI. Valency of Ligand-Receptor Binding from Pair Potentials. \textit{Journal of Chemical Theory and Computation}. WASHINGTON: American Chemical Society, 2024, roč.~20, č.~7, s.~2901-2907. ISSN~1549-9618. Dostupné z: https://doi.org/10.1021/acs.jctc.4c00112.

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