Structural And Dynamical Properties | List of Frontiers open access articles

Original Research

Published on 12 Jun 2018

Ligand-Induced Variations in Structural and Dynamical Properties Within an Enzyme Superfamily

in Structural Biology

Chitra Narayanan
David N. Bernard
Khushboo Bafna
Donald Gagné
Pratul K. Agarwal
Nicolas Doucet

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2018.00054

5,043 views
26 citations

Original Research

Published on 28 Nov 2022

Thermal tuning of protein hydration in a hyperthermophilic enzyme

in Biological Modeling and Simulation

Giuliana Fusco
Carmen Biancaniello
Michail D. Vrettas
Alfonso De Simone

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2022.1037445

2,324 views
4 citations

Original Research

Published on 05 Nov 2021

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

in Biophysics

Elnaz Aledavood
Aria Gheeraert
Alessia Forte
Laurent Vuillon
Ivan Rivalta
F. Javier Luque
Carolina Estarellas

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2021.760026

5,109 views
10 citations

Original Research

Published on 23 Oct 2025

Thermostating strategies and interaction potentials in interfacial water simulations: are they really needed?

in Heat Transfer Mechanisms and Applications

Sumith Yesudasan

Frontiers in Mechanical Engineering

doi 10.3389/fmech.2025.1690974

1,024 views

Original Research

Published on 10 Jul 2018

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

in Theoretical and Computational Chemistry

Sudhir K. Sahoo
Nisanth N. Nair

Frontiers in Chemistry

doi 10.3389/fchem.2018.00275

5,522 views
19 citations

Original Research

Published on 06 Oct 2023

An experimental platform for stochastic analyses of single serotonergic fibers in the mouse brain

in Neurodevelopment

Kasie C. Mays
Justin H. Haiman
Skirmantas Janušonis

Frontiers in Neuroscience

doi 10.3389/fnins.2023.1241919

3,381 views
5 citations

Review

Published on 06 Jun 2017

Structure and Dynamics of Confined C-O-H Fluids Relevant to the Subsurface: Application of Magnetic Resonance, Neutron Scattering, and Molecular Dynamics Simulations

in Geochemistry

Siddharth S. Gautam
Salim Ok
David R. Cole

Frontiers in Earth Science

doi 10.3389/feart.2017.00043

7,810 views
34 citations

Articles

Ligand-Induced Variations in Structural and Dynamical Properties Within an Enzyme Superfamily

Thermal tuning of protein hydration in a hyperthermophilic enzyme

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

Thermostating strategies and interaction potentials in interfacial water simulations: are they really needed?

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

An experimental platform for stochastic analyses of single serotonergic fibers in the mouse brain

Structure and Dynamics of Confined C-O-H Fluids Relevant to the Subsurface: Application of Magnetic Resonance, Neutron Scattering, and Molecular Dynamics Simulations