Atomistic Simulation | List of Frontiers open access articles

Mini Review

Published on 10 Jun 2025

Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity

in Theoretical and Computational Chemistry

Kentaro Matsumoto
Nana Misawa
Shuhei Kanesato
Masataka Nagaoka

Frontiers in Chemistry

doi 10.3389/fchem.2025.1618025

2,193 views

Original Research

Published on 12 Apr 2021

Interactions Between Nucleosomes: From Atomistic Simulation to Polymer Model

in Biological Modeling and Simulation

Chengwei Zhang
Jing Huang

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2021.624679

5,011 views
9 citations

Original Research

Published on 31 Jan 2017

On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome

in Biophysics

Mark A. Olson

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2017.00003

3,424 views
5 citations

Original Research

Published on 06 Jul 2021

Determination of Vacancy Formation Energies in Binary UZr Alloys Using Special Quasirandom Structure Methods

in Computational Materials Science

Daniel Vizoso
Chaitanya Deo

Frontiers in Materials

doi 10.3389/fmats.2021.692660

4,879 views
7 citations

Review

Published on 03 Apr 2019

Rare-Earth Orthophosphates From Atomistic Simulations

in Inorganic Chemistry

Yaqi Ji
Piotr M. Kowalski
Philip Kegler
Nina Huittinen
Nigel A. Marks
Victor L. Vinograd
Yulia Arinicheva
Stefan Neumeier
Dirk Bosbach

Frontiers in Chemistry

doi 10.3389/fchem.2019.00197

5,089 views
18 citations

Original Research

Published on 19 Jun 2019

Using Dimensionality Reduction to Analyze Protein Trajectories

in Biological Modeling and Simulation

Gareth A. Tribello
Piero Gasparotto

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2019.00046

15,948 views
80 citations

Articles

Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity

Interactions Between Nucleosomes: From Atomistic Simulation to Polymer Model

On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome

Determination of Vacancy Formation Energies in Binary UZr Alloys Using Special Quasirandom Structure Methods

Rare-Earth Orthophosphates From Atomistic Simulations

Using Dimensionality Reduction to Analyze Protein Trajectories