Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00639127" target="_blank" >RIV/61388963:_____/25:00639127 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jctc.5c00873" target="_blank" >https://doi.org/10.1021/acs.jctc.5c00873</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.5c00873" target="_blank" >10.1021/acs.jctc.5c00873</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method

Popis výsledku v původním jazyce

Charge scaling, also denoted as the electronic continuum correction, has proven to be an efficient method for effectively including electronic polarization in force field molecular dynamics simulations without additional computational costs. However, scaling charges in existing force fields, fitted at least in part to experimental data, lead to inconsistencies, such as overscaling. We have, therefore, recently developed a four-site water model consistent with charge scaling, i.e., possessing the correct low-frequency dielectric constant of 45. Here, we build on top of this water model to develop charge-scaled models of biologically relevant Li+, Na+, K+, Ca2+, and Mg2+ cations as well as Cl-, Br-, and I- anions, employing machine learning to streamline and speed up the parametrization process. On the one hand, we show that the present model outperforms the best existing charge scaled model of aqueous ions. On the other hand, the present work points to a future need for consistently and simultaneously improving the water and ion models within the electronic continuum correction framework.

Název v anglickém jazyce

Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method

Popis výsledku anglicky

Charge scaling, also denoted as the electronic continuum correction, has proven to be an efficient method for effectively including electronic polarization in force field molecular dynamics simulations without additional computational costs. However, scaling charges in existing force fields, fitted at least in part to experimental data, lead to inconsistencies, such as overscaling. We have, therefore, recently developed a four-site water model consistent with charge scaling, i.e., possessing the correct low-frequency dielectric constant of 45. Here, we build on top of this water model to develop charge-scaled models of biologically relevant Li+, Na+, K+, Ca2+, and Mg2+ cations as well as Cl-, Br-, and I- anions, employing machine learning to streamline and speed up the parametrization process. On the one hand, we show that the present model outperforms the best existing charge scaled model of aqueous ions. On the other hand, the present work points to a future need for consistently and simultaneously improving the water and ion models within the electronic continuum correction framework.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

1549-9626

Svazek periodika

21

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

9023-9034

Kód UT WoS článku

001564349400001

EID výsledku v databázi Scopus

2-s2.0-105016825644