Steered Molecular Dynamics Smd | List of Frontiers open access articles

Original Research

Published on 30 Sep 2021

Mechanism for the Unfolding of the TOP7 Protein in Steered Molecular Dynamics Simulations as Revealed by Mutual Information Analysis

in Biological Modeling and Simulation

Ognjen Perišić
Willy Wriggers

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2021.696609

4,850 views
3 citations

Original Research

Published on 19 Aug 2015

Molecular Dynamics Study on the Distributed Plasticity of Penta-Twinned Silver Nanowires

in Mechanics of Materials

Sangryun Lee
Seunghwa Ryu

Frontiers in Materials

doi 10.3389/fmats.2015.00056

4,651 views
9 citations

Original Research

Published on 08 Feb 2023

May the force be with you: The role of hyper-mechanostability of the bone sialoprotein binding protein during early stages of Staphylococci infections

in Theoretical and Computational Chemistry

Priscila S. F. C. Gomes
Meredith Forrester
Margaret Pace
Diego E. B. Gomes
Rafael C. Bernardi

Frontiers in Chemistry

doi 10.3389/fchem.2023.1107427

4,697 views
16 citations

Original Research

Published on 07 Oct 2024

Molecular insights and inhibitory dynamics of flavonoids in targeting Pim-1 kinase for cancer therapy

in Ethnopharmacology

Hani A. Alhadrami
Ahmed M. Sayed
Hossam M. Hassan
Albaraa H. Alhadrami
Mostafa E. Rateb

Frontiers in Pharmacology

doi 10.3389/fphar.2024.1440958

3,243 views
3 citations

Original Research

Published on 02 Mar 2023

Computational and experimental studies of salvianolic acid A targets 3C protease to inhibit enterovirus 71 infection

in Pharmacology of Infectious Diseases

Sai Shi
Lei Xie
Sen Ma
Binghong Xu
Hailong An
Sheng Ye
Yaxin Wang

Frontiers in Pharmacology

doi 10.3389/fphar.2023.1118584

4,225 views
6 citations

Original Research

Published on 24 Sep 2025

GerAB residues predicted to interfere with water passage based on steered molecular dynamics are key to germinosome functionality

in Microbial Physiology and Metabolism

Longjiao Chen
Houdijn Beekhuis
Christina van den Bosch
Gianni Vinay
George Korza
Jocelyne Vreede
Peter Setlow
Stanley Brul

Frontiers in Microbiology

doi 10.3389/fmicb.2025.1656964

3,740 views
1 citation

Original Research

Published on 22 Apr 2021

MD Simulations on a Well-Built Docking Model Reveal Fine Mechanical Stability and Force-Dependent Dissociation of Mac-1/GPIbα Complex

in Biological Modeling and Simulation

Xiaoyan Jiang
Xiaoxi Sun
Jiangguo Lin
Yingchen Ling
Ying Fang
Jianhua Wu

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2021.638396

4,319 views
7 citations

Original Research

Published on 13 Mar 2018

Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

in Theoretical and Computational Chemistry

Chun-Hung Wang
Adam W. Duster
Baris O. Aydintug
MacKenzie G. Zarecki
Hai Lin

Frontiers in Chemistry

doi 10.3389/fchem.2018.00062

8,724 views
17 citations

Articles

Mechanism for the Unfolding of the TOP7 Protein in Steered Molecular Dynamics Simulations as Revealed by Mutual Information Analysis

Molecular Dynamics Study on the Distributed Plasticity of Penta-Twinned Silver Nanowires

May the force be with you: The role of hyper-mechanostability of the bone sialoprotein binding protein during early stages of Staphylococci infections

Molecular insights and inhibitory dynamics of flavonoids in targeting Pim-1 kinase for cancer therapy

Computational and experimental studies of salvianolic acid A targets 3C protease to inhibit enterovirus 71 infection

GerAB residues predicted to interfere with water passage based on steered molecular dynamics are key to germinosome functionality

MD Simulations on a Well-Built Docking Model Reveal Fine Mechanical Stability and Force-Dependent Dissociation of Mac-1/GPIbα Complex

Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study