Altruistic Metadynamics: Multisystem Biased Simulation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F16%3A43901896" target="_blank" >RIV/60461373:22330/16:43901896 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jpcb.6b00087" target="_blank" >http://dx.doi.org/10.1021/acs.jpcb.6b00087</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcb.6b00087" target="_blank" >10.1021/acs.jpcb.6b00087</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Altruistic Metadynamics: Multisystem Biased Simulation

Popis výsledku v původním jazyce

We present a new simple extension of multiple walker metadynamics which makes it possible to simulate simultaneously multiple different molecular systems and to predict their free energy surfaces, named Altruistic metadynamics. Similarly to basic metadynamics, it uses a bias potential in the form of hills summed over the simulation. Each system adds a big hill to its "own" bias potential and smaller hills to bias potentials of other systems, hence, each system enhances sampling of other systems. This makes it possible to achieve either faster reaching of the stationary point or higher accuracy of the calculated free energy surfaces. This should be efficient in modeling of series of chemically similar systems, for example, in computational drug screening by metadynamics. The method was tested on model energy surfaces, alanine dipeptide modeled in different force fields and monosaccharides of D-hexopyranose series.

Název v anglickém jazyce

Altruistic Metadynamics: Multisystem Biased Simulation

Popis výsledku anglicky

We present a new simple extension of multiple walker metadynamics which makes it possible to simulate simultaneously multiple different molecular systems and to predict their free energy surfaces, named Altruistic metadynamics. Similarly to basic metadynamics, it uses a bias potential in the form of hills summed over the simulation. Each system adds a big hill to its "own" bias potential and smaller hills to bias potentials of other systems, hence, each system enhances sampling of other systems. This makes it possible to achieve either faster reaching of the stationary point or higher accuracy of the calculated free energy surfaces. This should be efficient in modeling of series of chemically similar systems, for example, in computational drug screening by metadynamics. The method was tested on model energy surfaces, alanine dipeptide modeled in different force fields and monosaccharides of D-hexopyranose series.

Druh

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

CEP obor

CE - Biochemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

120

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

2209-2215

Kód UT WoS článku

000372042000015

EID výsledku v databázi Scopus

2-s2.0-84961166971