Cargando…

Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids

[Image: see text] The molecular mechanics force field Slipids developed in a series of works by Jämbeck and Lyubartsev (J. Phys. Chem. B2012, 116, 3164–3179; J. Chem. Theory Comput.2012, 8, 2938–2948) generally provides a good description of various lipid bilayer systems. However, it was also found...

Descripción completa

Detalles Bibliográficos
Autores principales:	Grote, Fredrik, Lyubartsev, Alexander P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7584372/ https://www.ncbi.nlm.nih.gov/pubmed/32926619 http://dx.doi.org/10.1021/acs.jpcb.0c06386

Ejemplares similares

Ab Initio Derived Classical Force Field for Molecular Dynamics Simulations of ZnO Surfaces in Biological Environment
por: Saeedimasine, Marzieh, et al.
Publicado: (2023)

Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
por: Rahman, Md. Khalidur, et al.
Publicado: (2023)

Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions†
por: Botan, Alexandru, et al.
Publicado: (2015)

Structure-Based Prediction of Drug Distribution Across the Headgroup and Core Strata of a Phospholipid Bilayer Using Surrogate Phases
por: Natesan, Senthil, et al.
Publicado: (2014)

Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids
por: Jämbeck, Joakim P. M., et al.
Publicado: (2012)

Intramolecular interactions in the polar headgroup of sphingosine: serinol
por: Loru, Donatella, et al.
Publicado: (2016)

Modelling of interactions between Aβ(25–35) peptide and phospholipid bilayers: effects of cholesterol and lipid saturation
por: Ermilova, Inna, et al.
Publicado: (2020)

Headgroup-Dependent Membrane Catalysis of Apelin−Receptor Interactions Is Likely
por: Langelaan, David N., et al.
Publicado: (2009)

Exploring polar headgroup interactions between sphingomyelin and ceramide with infrared spectroscopy
por: de la Arada, Igor, et al.
Publicado: (2020)

Headgroup-Ordered Monolayers of Uncharged Glycolipids Exhibit Selective Interactions with Ions
por: Stefaniu, Cristina, et al.
Publicado: (2019)

RAS Nanoclusters Selectively Sort Distinct Lipid Headgroups and Acyl Chains
por: Zhou, Yong, et al.
Publicado: (2021)

Tight cohesion between glycolipid membranes results from balanced water–headgroup interactions
por: Kanduč, Matej, et al.
Publicado: (2017)

Calcium Directly Regulates Phosphatidylinositol 4,5-Bisphosphate Headgroup Conformation and Recognition
por: Bilkova, Eva, et al.
Publicado: (2017)

Maximizing Headgroup Repulsion: Hybrid Surfactants with Ultrahighly Charged Inorganic Heads and Their Unusual Self-Assembly
por: Klaiber, Alexander, et al.
Publicado: (2016)

Sequential Water and Headgroup Merger: Membrane Poration Paths and Energetics from MD Simulations
por: Bubnis, Greg, et al.
Publicado: (2020)

Thermotropic phase behavior and headgroup interactions of the nonbilayer lipids phosphatidylethanolamine and monogalactosyldiacylglycerol in the dry state
por: Popova, Antoaneta V, et al.
Publicado: (2011)

Interaction between Dipolar Lipid Headgroups and Charged Nanoparticles Mediated by Water Dipoles and Ions
por: Velikonja, Aljaž, et al.
Publicado: (2013)

Comparison of Carboxybetaine with Sulfobetaine as Lipid Headgroup Involved in Intermolecular Interaction between Lipids in the Membrane
por: Aikawa, Tatsuo, et al.
Publicado: (2017)

Real Space and Time Imaging of Collective Headgroup Dipole Motions in Zwitterionic Lipid Bilayers
por: Bolmatov, Dima, et al.
Publicado: (2023)

Monovalent Ions and Water Dipoles in Contact with Dipolar Zwitterionic Lipid Headgroups-Theory and MD Simulations
por: Velikonja, Aljaž, et al.
Publicado: (2013)

Self-Assembly and Headgroup Effect in Nanostructured Organogels via Cationic Amphiphile-Graphene Oxide Composites
por: Jiao, Tifeng, et al.
Publicado: (2014)

Apelin conformational and binding equilibria upon micelle interaction primarily depend on membrane-mimetic headgroup
por: Shin, Kyungsoo, et al.
Publicado: (2017)

Lipid Headgroup Charge and Acyl Chain Composition Modulate Closure of Bacterial β-Barrel Channels
por: Perini, D. Aurora, et al.
Publicado: (2019)

A Synthetic Polyphosphoinositide Headgroup Surrogate in Complex with SHIP2 Provides a Rationale for Drug Discovery
por: Mills, Stephen J., et al.
Publicado: (2012)

The effect of rhamnolipids on fungal membrane models as described by their interactions with phospholipids and sterols: An in silico study
por: Rodríguez-Moraga, Nely, et al.
Publicado: (2023)

Do Small Headgroups of Phosphatidylethanolamine and Phosphatidic Acid Lead to a Similar Folding Pattern of the K(+) Channel?
por: Raja, Mobeen
Publicado: (2011)

Self-Assembly and Drug Release Capacities of Organogels via Some Amide Compounds with Aromatic Substituent Headgroups
por: Zhang, Lexin, et al.
Publicado: (2016)

Influence of Headgroups in Ethylene-Tetrafluoroethylene-Based Radiation-Grafted Anion Exchange Membranes for CO(2) Electrolysis
por: Giron Rodriguez, Carlos A., et al.
Publicado: (2023)

Effect of UV Irradiation Time and Headgroup Interactions on the Reversible Colorimetric pH Response of Polydiacetylene Assemblies
por: Beliktay, Gizem, et al.
Publicado: (2023)

Describing numerical variables: which are the most appropriate parameters to describe the data?
por: Duquia, Rodrigo Pereira, et al.
Publicado: (2017)

An Asymmetrical Glycerol Diether Bolalipid with Protonable Phosphodimethylethanolamine Headgroup: The Impact of pH on Aggregation Behavior and Miscibility with DPPC
por: Markowski, Thomas, et al.
Publicado: (2017)

Discovery of Potent c-MET Inhibitors with New Scaffold Having Different Quinazoline, Pyridine and Tetrahydro-Pyridothienopyrimidine Headgroups
por: Jiang, Yingnan, et al.
Publicado: (2016)

ASIC3, a proton-gated ion channel with preference for polyunsaturated lipids with specific headgroup and tail properties
por: Liin, Sara I.
Publicado: (2022)

Lung SPLUNC1 Peptide Derivatives in the Lipid Membrane Headgroup Kill Gram-Negative Planktonic and Biofilm Bacteria
por: Jakkampudi, Tanvi, et al.
Publicado: (2023)

Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts
por: Seiferth, David, et al.
Publicado: (2023)

Mathematical Model Describing the Influence of Geometrical Parameters of Multichannel Dies on the Limit Force of Dry Ice Extrusion Process
por: Górecki, Jan, et al.
Publicado: (2020)

Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters
por: Madin, Owen C., et al.
Publicado: (2023)

Terminal lipophilization of a unique DNA dodecamer by various nucleolipid headgroups: Their incorporation into artificial lipid bilayers and hydrodynamic properties
por: Werz, Emma, et al.
Publicado: (2015)

Atomic Force Microscopy: Interaction Forces Measured in Phospholipid Monolayers, Bilayers and Cell Membranes
por: Leonenko, Zoya, et al.
Publicado: (2008)

Correction: Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts
por: Seiferth, David, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_sp708stffu84n2ss2jtuv3krol