Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers

Heller, William T.; Zolnierczuk, Piotr A.

doi:10.3390/biophysica3010009

Title: Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers

Abstract

The interaction of many peptides with lipid bilayer membranes strongly depends on the lipid composition. Here, a study of the impact of unsaturated lipid acyl chains on the interaction of a derivative of the HIV-1 fusion peptide with lipid bilayer vesicles is presented. Lipid bilayer vesicles composed of mixtures of lipids with two saturated acyl chains and lipids and one saturated and one unsaturated acyl chain, but identical head groups, were studied. The dependence of the peptide conformation on the unsaturated lipid content was probed by circular dichroism spectroscopy, while the impact of the peptide on the bilayer structure was determined by small-angle neutron scattering. The impact of the peptide on the lipid bilayer vesicle dynamics was investigated using neutron spin echo spectroscopy. Molecular dynamics simulations were used to characterize the behavior of the systems studied to determine if there were clear differences in their physical properties. The results reveal that the peptide–bilayer interaction is not a simple function of the unsaturated lipid acyl chain content of the bilayer. Instead, the peptide behavior is more consistent with that seen for the bilayer containing only unsaturated lipids, which is supported by lipid-specific interactions revealed by the simulations.

Authors:

^[1];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Feb 28 00:00:00 EST 2023

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1959640

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Biophysica

Additional Journal Information:: Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2673-4125

Publisher:: MDPI

Country of Publication:: United States

Language:: English

Subject:: 59 BASIC BIOLOGICAL SCIENCES; fusion peptide; lipid bilayer; neutron spin echo spectroscopy; small-angle neutron scattering; molecular dynamics simulations

Citation Formats


                    Heller, William T., and Zolnierczuk, Piotr A. Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers.  United States: N. p., 2023. 
Web.  doi:10.3390/biophysica3010009.

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                    Heller, William T., & Zolnierczuk, Piotr A. Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers.  United States.  https://doi.org/10.3390/biophysica3010009

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                    Heller, William T., and Zolnierczuk, Piotr A. Tue .  
"Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers".  United States.  https://doi.org/10.3390/biophysica3010009.  https://www.osti.gov/servlets/purl/1959640.

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@article{osti_1959640,

  title        = {Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers},

  author       = {Heller, William T. and Zolnierczuk, Piotr A.},

  abstractNote = {The interaction of many peptides with lipid bilayer membranes strongly depends on the lipid composition. Here, a study of the impact of unsaturated lipid acyl chains on the interaction of a derivative of the HIV-1 fusion peptide with lipid bilayer vesicles is presented. Lipid bilayer vesicles composed of mixtures of lipids with two saturated acyl chains and lipids and one saturated and one unsaturated acyl chain, but identical head groups, were studied. The dependence of the peptide conformation on the unsaturated lipid content was probed by circular dichroism spectroscopy, while the impact of the peptide on the bilayer structure was determined by small-angle neutron scattering. The impact of the peptide on the lipid bilayer vesicle dynamics was investigated using neutron spin echo spectroscopy. Molecular dynamics simulations were used to characterize the behavior of the systems studied to determine if there were clear differences in their physical properties. The results reveal that the peptide–bilayer interaction is not a simple function of the unsaturated lipid acyl chain content of the bilayer. Instead, the peptide behavior is more consistent with that seen for the bilayer containing only unsaturated lipids, which is supported by lipid-specific interactions revealed by the simulations.},

  doi          = {10.3390/biophysica3010009},

  journal      = {Biophysica},

  number       = 1,

  volume       = 3,

  place        = {United States},

  year         = {Tue Feb 28 00:00:00 EST 2023},

  month        = {Tue Feb 28 00:00:00 EST 2023}

}

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MemGen: a general web server for the setup of lipid membrane simulation systems: Fig. 1.
journal, May 2015

Knight, Christopher J.; Hub, Jochen S.
Bioinformatics, Vol. 31, Issue 17
DOI: 10.1093/bioinformatics/btv292

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Here, a short sequence on the gp41 envelope protein of HIV-1 is integral to infection by the virus. Without this sequence, termed the fusion peptide (FP), the virus is far less effective at fusing with the cellular membrane. One of the interesting features of the isolated FP is that it transitions between an α-helical conformation and a β-sheet conformation in lipid bilayer membranes as a function of lipid composition and concentration, and the transition correlates with fusion. To better understand how the conformations of the FP impact lipid bilayer membranes, a variant of the FP that does not strongly promotemore »« less
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Title: Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers

Abstract

Citation Formats

Cholesterol Modulates Membrane Properties and the Interaction of gp41 Fusion Peptide To Promote Membrane Fusion journal, July 2019

BeStSel: a web server for accurate protein secondary structure prediction and fold recognition from the circular dichroism spectra journal, June 2018

Mantid—Data analysis and visualization package for neutron scattering and μ SR experiments journal, November 2014

Another Piece of the Membrane Puzzle: Extending Slipids Further journal, October 2012

Probing Elastic and Viscous Properties of Phospholipid Bilayers Using Neutron Spin Echo Spectroscopy journal, September 2017

drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory journal, July 2022

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Solid-State NMR Spectroscopy of Human Immunodeficiency Virus Fusion Peptides Associated with Host-Cell-Like Membranes: 2D Correlation Spectra and Distance Measurements Support a Fully Extended Conformation and Models for Specific Antiparallel Strand Registries journal, March 2008

The study of biological structures by neutron scattering from solution journal, October 1976

Structure of Fully Hydrated Fluid Phase DMPC and DLPC Lipid Bilayers Using X-Ray Scattering from Oriented Multilamellar Arrays and from Unilamellar Vesicles journal, April 2005

I-TASSER: a unified platform for automated protein structure and function prediction journal, March 2010

Effect of Unsaturated Lipid Chains on Dimensions, Molecular Order and Hydration of Membranes journal, November 2001

Improved side-chain torsion potentials for the Amber ff99SB protein force field journal, January 2010

Phospholipid interactions of synthetic peptides representing the N-terminus of HIV gp41 journal, August 1990

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Small-angle scattering model for multilamellar vesicles journal, November 2007

Phospholipid Component Volumes: Determination and Application to Bilayer Structure Calculations journal, August 1998

Accurate secondary structure prediction and fold recognition for circular dichroism spectroscopy journal, June 2015

Scattering Density Profile Model of POPG Bilayers As Determined by Molecular Dynamics Simulations and Small-Angle Neutron and X-ray Scattering Experiments journal, December 2011

Solid-state nuclear magnetic resonance studies of HIV and influenza fusion peptide orientations in membrane bilayers using stacked glass plate samples journal, November 2004

Viscosity of deuterium oxide and water in the range 5 to 125 C journal, June 1949

Cholesterol Perturbs Lipid Bilayers Nonuniversally journal, May 2008

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers journal, September 2015

HIV gp41 Fusion Peptide Increases Membrane Ordering in a Cholesterol-Dependent Fashion journal, January 2014

The HIV Fusion Peptide Adopts Intermolecular Parallel β-Sheet Structure in Membranes when Stabilized by the Adjacent N-Terminal Heptad Repeat: A 13C FTIR Study journal, July 2005

Hydrophobic Barriers of Lipid Bilayer Membranes Formed by Reduction of Water Penetration by Alkyl Chain Unsaturation and Cholesterol journal, June 1994

Effect of the HIV-1 fusion peptide on the mechanical properties and leaflet coupling of lipid bilayers journal, February 2011

Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids journal, September 2020

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types journal, June 2010

I-TASSER server for protein 3D structure prediction journal, January 2008

A unified formulation of the constant temperature molecular dynamics methods journal, July 1984

Interaction of the HIV-1 Fusion Peptide with Phospholipid Vesicles: Different Structural Requirements for Fusion and Leakage journal, March 1994

HIV Fusion Peptide and Its Cross-Linked Oligomers: Efficient Syntheses, Significance of the Trimer in Fusion Activity, Correlation of β Strand Conformation with Membrane Cholesterol, and Proximity to Lipid Headgroups † journal, January 2009

Membrane interactions of the synthetic N-terminal peptide of HIV-1 gp41 and its structural analogs journal, April 1999

Sas-temper: Software for fitting small-angle scattering data that provides automated reproducibility characterization journal, December 2021

Atomic Force Microscopy Study on the Stiffness of Nanosized Liposomes Containing Charged Lipids journal, June 2018

Lipid Bilayers and Membrane Dynamics: Insight into Thickness Fluctuations journal, July 2012

Fusion Activity of HIV gp41 Fusion Domain Is Related to Its Secondary Structure and Depth of Membrane Insertion in a Cholesterol-Dependent Fashion journal, April 2012

Solid-State Nuclear Magnetic Resonance Evidence for an Extended β Strand Conformation of the Membrane-Bound HIV-1 Fusion Peptide journal, June 2001

Physical properties of the fluid lipid-bilayer component of cell membranes: a perspective journal, August 1991

Permeabilization and fusion of uncharged lipid vesicles induced by the HIV-1 fusion peptide adopting an extended conformation: dose and sequence effects journal, October 1997

A small-angle neutron scattering study of the physical mechanism that drives the action of a viral fusion peptide journal, January 2021

Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments journal, June 2007

Bending Stiffness Depends on Curvature of Ternary Lipid Mixture Tubular Membranes journal, September 2009

Direct measurement of the interaction between phosphatidylglycerol bilayers in aqueous electrolyte solutions journal, November 1986

Canonical sampling through velocity rescaling journal, January 2007

The role of spontaneous lipid curvature in the interaction of interfacially active peptides with membranes journal, September 2014

Elasticity, Strength, and Water Permeability of Bilayers that Contain Raft Microdomain-Forming Lipids journal, June 2008

The suite of small-angle neutron scattering instruments at Oak Ridge National Laboratory journal, February 2018

Effect of cholesterol on the rigidity of saturated and unsaturated membranes: fluctuation and electrodeformation analysis of giant vesicles journal, January 2010

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems journal, June 1993

Solid-State Nuclear Magnetic Resonance Evidence for Parallel and Antiparallel Strand Arrangements in the Membrane-Associated HIV-1 Fusion Peptide † journal, October 2003

Solid-State NMR Spectroscopy of the HIV gp41 Membrane Fusion Protein Supports Intermolecular Antiparallel β Sheet Fusion Peptide Structure in the Final Six-Helix Bundle State journal, March 2014

Polarity and permeation profiles in lipid membranes journal, July 2001

Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features journal, December 1983

Changes in lipid bilayer structure caused by the helix-to-sheet transition of an HIV-1 gp41 fusion peptide derivative journal, March 2017

Collective dynamics in lipid membranes containing transmembrane peptides journal, January 2021

Comparative Analysis of Membrane-Associated Fusion Peptide Secondary Structure and Lipid Mixing Function of HIV gp41 Constructs that Model the Early Pre-Hairpin Intermediate and Final Hairpin Conformations journal, March 2010

Interaction of a short antimicrobial peptide on charged lipid bilayer: A case study on aurein 1.2 peptide journal, January 2022

HIV Fusion Peptide Penetrates, Disorders, and Softens T-Cell Membrane Mimics journal, September 2010

2H nuclear magnetic resonance order parameter profiles suggest a change of molecular shape for phosphatidylcholines containing a polyunsaturated acyl chain journal, June 1995

The helix-to-sheet transition of an HIV-1 fusion peptide derivative changes the mechanical properties of lipid bilayer membranes journal, March 2019

REDOR solid-state NMR as a probe of the membrane locations of membrane-associated peptides and proteins journal, April 2015

Polymorphic transitions in single crystals: A new molecular dynamics method journal, December 1981

A series of PDB-related databanks for everyday needs journal, October 2014

Thermal Fluctuation and Elasticity of Lipid Vesicles Interacting with Pore-Forming Peptides journal, July 2010

Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids journal, March 2012

Effect of cholesterol on structural and mechanical properties of membranes depends on lipid chain saturation journal, August 2009

Undulations and Dynamic Structure Factor of Membranes journal, December 1996

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

HIV-1 Fusion Peptide Decreases Bending Energy and Promotes Curved Fusion Intermediates journal, September 2007

Lipid membrane fusion induced by the human immunodeficiency virus type 1 gp41 N-terminal extremity is determined by its orientation in the lipid bilayer. journal, January 1996

Major Antiparallel and Minor Parallel β Sheet Populations Detected in the Membrane-Associated Human Immunodeficiency Virus Fusion Peptide journal, December 2010

Efficient data extraction from neutron time-of-flight spin-echo raw data journal, August 2019

The spin-echo spectrometer at the Spallation Neutron Source (SNS) journal, December 2012

Solid-State Nuclear Magnetic Resonance Measurements of HIV Fusion Peptide to Lipid Distances Reveal the Intimate Contact of β Strand Peptide with Membranes and the Proximity of the Ala-14−Gly-16 Region with Lipid Headgroups journal, April 2007

Understanding inelastically scattered neutrons from water on a time-of-flight small-angle neutron scattering (SANS) instrument journal, February 2014

Cholesterol Modulates Membrane Properties and the Interaction of gp41 Fusion Peptide To Promote Membrane Fusion
journal, July 2019

BeStSel: a web server for accurate protein secondary structure prediction and fold recognition from the circular dichroism spectra
journal, June 2018

Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments
journal, November 2014

Another Piece of the Membrane Puzzle: Extending Slipids Further
journal, October 2012

Probing Elastic and Viscous Properties of Phospholipid Bilayers Using Neutron Spin Echo Spectroscopy
journal, September 2017

drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory
journal, July 2022

Absolute calibration of small-angle neutron scattering data
journal, February 1987

Solid-State NMR Spectroscopy of Human Immunodeficiency Virus Fusion Peptides Associated with Host-Cell-Like Membranes: 2D Correlation Spectra and Distance Measurements Support a Fully Extended Conformation and Models for Specific Antiparallel Strand Registries
journal, March 2008

The study of biological structures by neutron scattering from solution
journal, October 1976

Structure of Fully Hydrated Fluid Phase DMPC and DLPC Lipid Bilayers Using X-Ray Scattering from Oriented Multilamellar Arrays and from Unilamellar Vesicles
journal, April 2005

I-TASSER: a unified platform for automated protein structure and function prediction
journal, March 2010

Effect of Unsaturated Lipid Chains on Dimensions, Molecular Order and Hydration of Membranes
journal, November 2001

Improved side-chain torsion potentials for the Amber ff99SB protein force field
journal, January 2010

Phospholipid interactions of synthetic peptides representing the N-terminus of HIV gp41
journal, August 1990

Structure of lipid bilayers
journal, November 2000

Small-angle scattering model for multilamellar vesicles
journal, November 2007

Phospholipid Component Volumes: Determination and Application to Bilayer Structure Calculations
journal, August 1998

Accurate secondary structure prediction and fold recognition for circular dichroism spectroscopy
journal, June 2015

Scattering Density Profile Model of POPG Bilayers As Determined by Molecular Dynamics Simulations and Small-Angle Neutron and X-ray Scattering Experiments
journal, December 2011

Solid-state nuclear magnetic resonance studies of HIV and influenza fusion peptide orientations in membrane bilayers using stacked glass plate samples
journal, November 2004

Viscosity of deuterium oxide and water in the range 5 to 125 C
journal, June 1949

Cholesterol Perturbs Lipid Bilayers Nonuniversally
journal, May 2008

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015

HIV gp41 Fusion Peptide Increases Membrane Ordering in a Cholesterol-Dependent Fashion
journal, January 2014

The HIV Fusion Peptide Adopts Intermolecular Parallel β-Sheet Structure in Membranes when Stabilized by the Adjacent N-Terminal Heptad Repeat: A 13C FTIR Study
journal, July 2005

Hydrophobic Barriers of Lipid Bilayer Membranes Formed by Reduction of Water Penetration by Alkyl Chain Unsaturation and Cholesterol
journal, June 1994

Effect of the HIV-1 fusion peptide on the mechanical properties and leaflet coupling of lipid bilayers
journal, February 2011

Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids
journal, September 2020

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
journal, June 2010

I-TASSER server for protein 3D structure prediction
journal, January 2008

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

Interaction of the HIV-1 Fusion Peptide with Phospholipid Vesicles: Different Structural Requirements for Fusion and Leakage
journal, March 1994

HIV Fusion Peptide and Its Cross-Linked Oligomers: Efficient Syntheses, Significance of the Trimer in Fusion Activity, Correlation of β Strand Conformation with Membrane Cholesterol, and Proximity to Lipid Headgroups ^†
journal, January 2009

Membrane interactions of the synthetic N-terminal peptide of HIV-1 gp41 and its structural analogs
journal, April 1999

Sas-temper: Software for fitting small-angle scattering data that provides automated reproducibility characterization
journal, December 2021

Atomic Force Microscopy Study on the Stiffness of Nanosized Liposomes Containing Charged Lipids
journal, June 2018

Lipid Bilayers and Membrane Dynamics: Insight into Thickness Fluctuations
journal, July 2012

Fusion Activity of HIV gp41 Fusion Domain Is Related to Its Secondary Structure and Depth of Membrane Insertion in a Cholesterol-Dependent Fashion
journal, April 2012

Solid-State Nuclear Magnetic Resonance Evidence for an Extended β Strand Conformation of the Membrane-Bound HIV-1 Fusion Peptide
journal, June 2001

Physical properties of the fluid lipid-bilayer component of cell membranes: a perspective
journal, August 1991

Permeabilization and fusion of uncharged lipid vesicles induced by the HIV-1 fusion peptide adopting an extended conformation: dose and sequence effects
journal, October 1997

A small-angle neutron scattering study of the physical mechanism that drives the action of a viral fusion peptide
journal, January 2021

Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments
journal, June 2007

Bending Stiffness Depends on Curvature of Ternary Lipid Mixture Tubular Membranes
journal, September 2009

Direct measurement of the interaction between phosphatidylglycerol bilayers in aqueous electrolyte solutions
journal, November 1986

Canonical sampling through velocity rescaling
journal, January 2007

The role of spontaneous lipid curvature in the interaction of interfacially active peptides with membranes
journal, September 2014

Elasticity, Strength, and Water Permeability of Bilayers that Contain Raft Microdomain-Forming Lipids
journal, June 2008

The suite of small-angle neutron scattering instruments at Oak Ridge National Laboratory
journal, February 2018

Effect of cholesterol on the rigidity of saturated and unsaturated membranes: fluctuation and electrodeformation analysis of giant vesicles
journal, January 2010

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993

Solid-State Nuclear Magnetic Resonance Evidence for Parallel and Antiparallel Strand Arrangements in the Membrane-Associated HIV-1 Fusion Peptide ^†
journal, October 2003

Solid-State NMR Spectroscopy of the HIV gp41 Membrane Fusion Protein Supports Intermolecular Antiparallel β Sheet Fusion Peptide Structure in the Final Six-Helix Bundle State
journal, March 2014

Polarity and permeation profiles in lipid membranes
journal, July 2001

Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features
journal, December 1983

Changes in lipid bilayer structure caused by the helix-to-sheet transition of an HIV-1 gp41 fusion peptide derivative
journal, March 2017

Collective dynamics in lipid membranes containing transmembrane peptides
journal, January 2021

Comparative Analysis of Membrane-Associated Fusion Peptide Secondary Structure and Lipid Mixing Function of HIV gp41 Constructs that Model the Early Pre-Hairpin Intermediate and Final Hairpin Conformations
journal, March 2010

Interaction of a short antimicrobial peptide on charged lipid bilayer: A case study on aurein 1.2 peptide
journal, January 2022

HIV Fusion Peptide Penetrates, Disorders, and Softens T-Cell Membrane Mimics
journal, September 2010

2H nuclear magnetic resonance order parameter profiles suggest a change of molecular shape for phosphatidylcholines containing a polyunsaturated acyl chain
journal, June 1995

The helix-to-sheet transition of an HIV-1 fusion peptide derivative changes the mechanical properties of lipid bilayer membranes
journal, March 2019

REDOR solid-state NMR as a probe of the membrane locations of membrane-associated peptides and proteins
journal, April 2015

Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

A series of PDB-related databanks for everyday needs
journal, October 2014

Thermal Fluctuation and Elasticity of Lipid Vesicles Interacting with Pore-Forming Peptides
journal, July 2010

Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids
journal, March 2012

Effect of cholesterol on structural and mechanical properties of membranes depends on lipid chain saturation
journal, August 2009

Undulations and Dynamic Structure Factor of Membranes
journal, December 1996

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

HIV-1 Fusion Peptide Decreases Bending Energy and Promotes Curved Fusion Intermediates
journal, September 2007

Lipid membrane fusion induced by the human immunodeficiency virus type 1 gp41 N-terminal extremity is determined by its orientation in the lipid bilayer.
journal, January 1996

Major Antiparallel and Minor Parallel β Sheet Populations Detected in the Membrane-Associated Human Immunodeficiency Virus Fusion Peptide
journal, December 2010

Efficient data extraction from neutron time-of-flight spin-echo raw data
journal, August 2019

The spin-echo spectrometer at the Spallation Neutron Source (SNS)
journal, December 2012

Solid-State Nuclear Magnetic Resonance Measurements of HIV Fusion Peptide to Lipid Distances Reveal the Intimate Contact of β Strand Peptide with Membranes and the Proximity of the Ala-14−Gly-16 Region with Lipid Headgroups
journal, April 2007

Understanding inelastically scattered neutrons from water on a time-of-flight small-angle neutron scattering (SANS) instrument
journal, February 2014

Molecular structures of fluid phase phosphatidylglycerol bilayers as determined by small angle neutron and X-ray scattering
journal, September 2012

An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes
journal, July 2012

The Role of Human Immunodeficiency Virus Type 1 Envelope Glycoproteins in Virus Infection
journal, October 1995