Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43899667" target="_blank" >RIV/60461373:22340/15:43899667 - isvavai.cz</a>

Výsledek na webu

<a href="http://scitation.aip.org/content/aip/journal/jcp/143/6/10.1063/1.4928077" target="_blank" >http://scitation.aip.org/content/aip/journal/jcp/143/6/10.1063/1.4928077</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4928077" target="_blank" >10.1063/1.4928077</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions

Popis výsledku v původním jazyce

We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation anddepletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orienta

Název v anglickém jazyce

Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions

Popis výsledku anglicky

We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation anddepletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orienta

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

143

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

064904

Kód UT WoS článku

000359799600045

EID výsledku v databázi Scopus

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