Membrane/Toxin Interaction Energetics via Serial Multiscale Molecular Dynamics Simulations

Membrane/Toxin Interaction Energetics via Serial Multiscale Molecular Dynamics Simulations

Computing free energies of complex biomolecular systems via atomistic (AT) molecular dynamics (MD) simulations remains a challenge due to the need for adequate sampling and convergence. Recent coarse-grained (CG) methodology allows simulations of significantly larger systems (~106 to 108 atoms) over...

Fuld beskrivelse

Bibliografiske detaljer
Main Authors:	Wee, C, Ulmschneider, M, Sansom, M
Format:	Journal article
Sprog:	English
Udgivet:	2010

Lignende værker

Interactions Between a Voltage Sensor and a Toxin via Multiscale Simulations
af: Wee, C, et al.
Udgivet: (2010)

Interactions between a voltage sensor and a toxin via multiscale simulations.
af: Wee, C, et al.
Udgivet: (2010)

From Coarse Grained to Atomistic: A Serial Multiscale Approach to Membrane Protein Simulations
af: Stansfeld, P, et al.
Udgivet: (2011)

The energetics of protein-lipid interactions as viewed by molecular simulations
af: Corey, RA, et al.
Udgivet: (2019)

Membrane Interactions of α-Synuclein revealed by multiscale molecular dynamics simulations, Markov state models, and NMR
af: Amos, S-BTA, et al.
Udgivet: (2021)

Energetics of protein interactions in the membrane via computer simulations
af: Domanski, J
Udgivet: (2017)

Multiscale simulations of lipid interactions with integral membrane proteins: aquaporins
af: Stansfeld, P, et al.
Udgivet: (2011)

Interaction of Tc1 toxin with the Shaker K+-channel: a molecular dynamics simulation study.
af: Grottesi, A, et al.
Udgivet: (2003)

Coarse-grained molecular dynamics simulations of the energetics of helix insertion into a lipid bilayer.
af: Bond, P, et al.
Udgivet: (2008)

Interactions of a transmembrane helix and a membrane: Comparative simulations of bacteriorhodopsin helix A
af: Ulmschneider, M, et al.
Udgivet: (2004)

DNA nanotubes and their interaction with membranes: insights through multiscale molecular dynamics simulations
af: Maingi, V
Udgivet: (2016)

Simulating protein folding in implicit generalized born membranes
af: Ulmschneider, M, et al.
Udgivet: (2007)

Interactions of the pleckstrin homology domain with phosphatidylinositol phosphate and membranes: characterization via molecular dynamics simulations.
af: Psachoulia, E, et al.
Udgivet: (2008)

Multiscale molecular dynamics simulations of lipid interactions with P-glycoprotein in a complex membrane
af: Domicevica, L, et al.
Udgivet: (2017)

Multiscale molecular dynamics simulations of lipid interactions with P-glycoprotein in a complex membrane.
af: Domicevica, L, et al.
Udgivet: (2017)

The role of extra-membranous inter-helical loops in helix-helix interactions.
af: Ulmschneider, M, et al.
Udgivet: (2005)

Membrane proteins: molecular dynamics simulations.
af: Lindahl, E, et al.
Udgivet: (2008)

OmpT: Molecular dynamics simulations of an outer membrane enzyme.
af: Baaden, M, et al.
Udgivet: (2005)

OmpT: molecular dynamics simulations of an outer membrane enzyme.
af: Baaden, M, et al.
Udgivet: (2004)

The interaction of C60 and its derivatives with a lipid bilayer via molecular dynamics simulations.
af: D'Rozario, R, et al.
Udgivet: (2009)

Molecular dynamics simulations of outer membrane phospholipase A
af: Baaden, M, et al.
Udgivet: (2004)

Energetics, Thermal And Structural Properties Of Hafnium Clusters Via Molecular Dynamics Simulation
af: Ng , Wei Chun
Udgivet: (2016)

Amino acid distributions in integral membrane protein structures.
af: Ulmschneider, M, et al.
Udgivet: (2001)

Molecular dynamics simulations of antimicrobial peptides: From membrane binding to trans-membrane channels
af: Tieleman, D, et al.
Udgivet: (2001)

Molecular dynamics simulations and membrane protein structure quality.
af: Ivetac, A, et al.
Udgivet: (2008)

Molecular dynamics simulations of a K+ channel blocker: Tc1 toxin from Tityus cambridgei.
af: Grottesi, A, et al.
Udgivet: (2003)

Interactions of pleckstrin homology domains with membranes: adding back the bilayer via high throughput molecular dynamics
af: Yamamoto, E, et al.
Udgivet: (2016)

Molecular Dynamics simulations of spontaneous micelle formation around membrane proteins.
af: Bond, P, et al.
Udgivet: (2005)

CGDB: a database of membrane protein/lipid interactions by coarse-grained molecular dynamics simulations.
af: Chetwynd, A, et al.
Udgivet: (2008)

Properties of integral membrane protein structures: derivation of an implicit membrane potential.
af: Ulmschneider, M, et al.
Udgivet: (2005)

Melittin can permeabilize membranes via large transient pores
af: Jakob P. Ulmschneider, et al.
Udgivet: (2024-08-01)

Interactions of Two Amphipathic Cell-Penetrating Peptides with Complex Model Membranes: Insights from Molecular Dynamics Simulations
af: Helie, J, et al.
Udgivet: (2013)

A generalized born implicit-membrane representation compared to experimental insertion free energies.
af: Ulmschneider, M, et al.
Udgivet: (2007)

Improved sampling for simulations of interfacial membrane proteins: application of generalized shadow hybrid Monte Carlo to a peptide toxin/bilayer system.
af: Wee, C, et al.
Udgivet: (2008)

Molecular dynamics simulation of the transmembrane a4-a5 hairpin of the Bacillus thuringiensis Cry4B toxin
af: Sramala, I, et al.
Udgivet: (2001)

A multiscale model for efficient simulation of a membrane bound viral fusion peptide
af: Sun, Y, et al.
Udgivet: (2007)

A Multiscale Model for Efficient Simulation of a Membrane Bound Viral Fusion Peptide
af: Sun, Y, et al.
Udgivet: (2007)

OmpA: gating and dynamics via molecular dynamics simulations.
af: Khalid, S, et al.
Udgivet: (2008)

interaction of phospholipase A2 with a phospholipid bilayer: Coarse−grained molecular dynamics simulations
af: Wee, C, et al.
Udgivet: (2008)

Membrane protein structure quality in molecular dynamics simulation.
af: Law, R, et al.
Udgivet: (2005)