4.3 Article

Impacts of external electric fields on the permeation of glycerol and water molecules through aquaglyceroporin-7: molecular dynamics simulation approach

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Aquaglyceroporin AQP7's affinity for its substrate glycerol. Have we reached convergence in the computed values of glycerol-aquaglyceroporin affinity?

Michael Falato et al.

Summary: In this study, the affinity of AQP7 for glycerol was computed using unbiased equilibrium molecular dynamics simulations. The results showed that the computed affinity values depend on the system size. By calculating the dissociation constant, a lower bound for the AQP7-glycerol affinity was obtained, indicating that the affinity is stronger than previously predicted.

RSC ADVANCES (2022)

Article Biochemistry & Molecular Biology

Molecular dynamics study of water transport through AQP5-R188C mutant causing palmoplantar keratoderma (PPK) using the gating mechanism concept

Hooman Hadidi et al.

Summary: The study found that the disease-causing mutation R188C in aquaporins significantly increases the pore radius, facilitating water molecule passage and improving translocation, resulting in increased permeability. The osmotic permeability of R188C is approximately 11 times that of the wild-type, and the comparison with the open conformation CE suggests that the R188C coefficient more accurately reflects the gating mechanism.

BIOPHYSICAL CHEMISTRY (2021)

Article Biochemistry & Molecular Biology

Investigation of the aquaporin-2 gating mechanism with molecular dynamics simulations

Hooman Hadidi et al.

Summary: In this article, molecular dynamics were used to study the gating mechanism of Aquaporin-2 channels, identifying the important role of the selectivity filter conformation in regulating water permeation. The narrow conformation of the selectivity filter was found to hinder water molecule transport, suggesting its crucial role in modulating water permeation.

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2021)

Article Nanoscience & Nanotechnology

Artificial water channels enable fast and selective water permeation through water-wire networks

Woochul Song et al.

NATURE NANOTECHNOLOGY (2020)

Article Biochemistry & Molecular Biology

Structural Basis for Glycerol Efflux and Selectivity of Human Aquaporin 7

Sofia W. de Mare et al.

STRUCTURE (2020)

Article Chemistry, Physical

Influences of electric fields on the operation of Aqy1 aquaporin channels: a molecular dynamics study

Z. Rahimi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?

Wanli You et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Review Chemistry, Multidisciplinary

Experimental and Simulation Studies of Aquaporin 0 Water Permeability and Regulation

James E. Hall et al.

CHEMICAL REVIEWS (2019)

Article Chemistry, Physical

A novel molecular dynamics study of CO2 permeation through aquaporin-5

Marzieh Alishahi et al.

EUROPEAN PHYSICAL JOURNAL E (2019)

Review Nutrition & Dietetics

The Role of Water Homeostasis in Muscle Function and Frailty: A Review

Isabel Lorenzo et al.

NUTRIENTS (2019)

Article Multidisciplinary Sciences

Permeability and ammonia selectivity in aquaporin TIP2;1: linking structure to function

Viveca Lindahl et al.

SCIENTIFIC REPORTS (2018)

Article Multidisciplinary Sciences

Human adipose glycerol flux is regulated by a pH gate in AQP10

Kamil Gotfryd et al.

NATURE COMMUNICATIONS (2018)

Article Cell Biology

Molecular Basis of Aquaporin-7 Permeability Regulation by pH

Andreia F. Mosca et al.

CELLS (2018)

Article Biochemistry & Molecular Biology

Rat Aquaporin-5 Is pH-Gated Induced by Phosphorylation and Is Implicated in Oxidative Stress

Claudia Rodrigues et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2016)

Article Biochemistry & Molecular Biology

Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study

Paolo Marracino et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2016)

Article Biochemistry & Molecular Biology

H95 Is a pH-Dependent Gate in Aquaporin 4

Shreyas Kaptan et al.

STRUCTURE (2015)

Article Physics, Applied

Thermodynamic insight into spontaneous hydration and rapid water permeation in aquaporins

A. Barati Farimani et al.

APPLIED PHYSICS LETTERS (2014)

Article Biochemistry & Molecular Biology

A new gating site in human aquaporin-4: Insights from molecular dynamics simulations

Domenico Alberga et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2014)

Article Multidisciplinary Sciences

The Gating Mechanism of the Human Aquaporin 5 Revealed by Molecular Dynamics Simulations

Lorant Janosi et al.

PLOS ONE (2013)

Article Multidisciplinary Sciences

Grapevine Aquaporins: Gating of a Tonoplast Intrinsic Protein (TIP2;1) by Cytosolic pH

Luis Leitao et al.

PLOS ONE (2012)

Review Biochemistry & Molecular Biology

Structural insights into eukaryotic aquaporin regulation

Susanna Tornroth-Horsefield et al.

FEBS LETTERS (2010)

Article Chemistry, Physical

Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin

Camilo Aponte-Santamaria et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Biophysics

Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF

Jerome Henin et al.

BIOPHYSICAL JOURNAL (2008)

Article Multidisciplinary Sciences

Mechanism of selectivity in aquaporins and aquaglyceroporins

Jochen S. Hub et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)

Article Chemistry, Physical

Use of the weighted histogram analysis method for the analysis of simulated and parallel tempering simulations

John D. Chodera et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Multidisciplinary Sciences

Structural mechanism of plant aquaporin gating

S Törnroth-Horsefield et al.

NATURE (2006)

Review Biochemistry & Molecular Biology

The dynamics and energetics of water permeation and proton exclusion in aquaporins

BL de Groot et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2005)

Article Biochemistry & Molecular Biology

Software extensions to UCSF Chimera for interactive visualization of large molecular assemblies

TD Goddard et al.

STRUCTURE (2005)

Article Biophysics

Theory and simulation of water permeation in aquaporin-1

FQ Zhu et al.

BIOPHYSICAL JOURNAL (2004)

Review Neurosciences

Aquaporin water channels - from atomic structure to clinical medicine

P Agre et al.

JOURNAL OF PHYSIOLOGY-LONDON (2002)