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5 articles related to "Molecular Dynamics Calculations"

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Articles

Original Research

Published on 25 Nov 2022

Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation

in Chemical Physics and Physical Chemistry

Qiang Cui
Kai Ren
Ruxing Zheng
Qiuhua Zhang
Luxin Yu
Jianping Li

Frontiers in Physics

doi 10.3389/fphy.2022.1085367

2,712 views
5 citations

Original Research

Published on 20 Apr 2022

Can ERAP1 and ERAP2 Form Functional Heterodimers? A Structural Dynamics Investigation

in Antigen Presenting Cell Biology

Athanasios Papakyriakou
Anastasia Mpakali
Efstratios Stratikos

Frontiers in Immunology

doi 10.3389/fimmu.2022.863529

5,175 views
11 citations

Original Research

Published on 20 Dec 2018

Why the Energy Landscape of Barnase Is Hierarchical

in Protein Biochemistry for Basic and Applied Sciences

Maya J. Pandya
Stefanie Schiffers
Andrea M. Hounslow
Nicola J. Baxter
Mike P. Williamson

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2018.00115

3,768 views
6 citations

Original Research

Published on 14 Mar 2022

Host Cell Glycocalyx Remodeling Reveals SARS-CoV-2 Spike Protein Glycomic Binding Sites

in Glycoscience

Ying Sheng
Anita Vinjamuri
Michael Russelle S. Alvarez
Yixuan Xie
Marisa McGrath
Siyu Chen
Mariana Barboza
Matthew Frieman
Carlito B. Lebrilla

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2022.799703

6,280 views
19 citations

Original Research

Published on 02 Jun 2016

Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics

in Electrochemical Energy Storage

Takeshi Baba
Yoshiumi Kawamura

Frontiers in Energy Research

doi 10.3389/fenrg.2016.00022

11,542 views
38 citations