Molecular Dynamics Simulation and Preliminary Analysis of a Lipid Bilayer near the Liquid-Crystalline Phase

1996 ◽  
pp. 103-113
Author(s):  
Matthew P. Repasky ◽  
Ramkumar Rajamani ◽  
Jeffrey D. Evanseck
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lipid Bilayer ◽  
Crystalline Phase ◽  
Preliminary Analysis ◽  
Liquid Crystalline ◽  
Liquid Crystalline Phase ◽  
Dynamics Simulation

scholarly journals Conformations, orientations and time scales characterising dimyristoylphosphatidylcholine bilayer membrane. Molecular dynamics simulation studies.

1997 ◽  
Vol 44 (3) ◽  
pp. 607-624 ◽  
Author(s):  
M Pasenkiewicz-Gierula ◽  
T Róg
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystalline Phase ◽  
Liquid Crystalline ◽  
Bilayer Membrane ◽  
Liquid Crystalline Phase ◽  
Dynamics Simulation ◽  
Head Group ◽  
Trans Conformation ◽  
Rotational Correlation

The results of molecular dynamics simulation of fully hydrated dimyristoylphosphatidylcholine (DMPC) bilayer membrane in the liquid-crystalline phase are presented. They show that the probability of a gauche conformation varies periodically along the chain with only a slight increase towards the end of the chain. However, the frequency of transition between conformations increases, due to a decrease in the lifetime of the trans conformation, along the chain. The average lifetimes for trans conformations are in the range of 1-2 x 10(-10) s and for gauche conformations in the range of 4-7 x 10(-11) s. The alpha-chain of the DMPC head group has mainly an extended conformation, due to predominantly trans conformation of alpha5 torsion. The rotational correlation time for the P-N vector is 3.7 ns. The C2-C1-O11-P fragment of the DMPC head group (theta1, alpha1, alpha2 torsions) is rigid while the P-O12-C11-C12 fragment (alpha3, alpha4, alpha5 torsions) is flexible. The lateral diffusion coefficient for DMPC self-diffusion in the membrane is 2 x 10(-7) cm2/s; the rate of transverse diffusion is the same. Large differences in the calculated rotational correlation times for the alpha-, beta-, gamma-chains and for the O21-C1 vector indicate that in the liquid-crystalline bilayer each segment of the DMPC molecule exhibits its own rotational freedom, in addition to its internal flexibility resulting from rotational isomerism. The results obtained in these calculations, although in general agreement with some experimental data, shed new light on the dynamical behaviour of phosphatidylcholine molecules in the bilayer membrane in the liquid-crystalline phase.

A multi-scale molecular dynamics simulation of PMAL facilitated delivery of siRNA

RSC Advances ◽  
2015 ◽  
Vol 5 (83) ◽  
pp. 68227-68233 ◽  
Author(s):  
Jipeng Li ◽  
Yiyun Ouyang ◽  
Xian Kong ◽  
Jingying Zhu ◽  
Diannan Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lipid Bilayer ◽  
Dynamics Simulation ◽  
Lipid Bilayer Membranes ◽  
Bilayer Membranes ◽  
Multi Scale

PMAL as a novel carrier for the delivery of siRNA into lipid bilayer membranes.

scholarly journals Molecular dynamics simulation of α-unsubstituted oligo-thiophenes: dependence of their high-temperature liquid-crystalline phase behaviour on molecular length

2019 ◽  
Vol 7 (32) ◽  
pp. 9984-9995 ◽  
Author(s):  
Flora D. Tsourtou ◽  
Stavros D. Peroukidis ◽  
Vlasis G. Mavrantzas
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Liquid Crystalline ◽  
Md Simulations ◽  
Phase Behaviour ◽  
Dynamics Simulation ◽  
Molecular Length ◽  
Temperature Liquid

Phase diagram of α-nT oligomers with n = 5–8 from the MD simulations.

Molecular dynamics simulation of a liquid crystalline mixture

1997 ◽  
Vol 106 (17) ◽  
pp. 7438-7447 ◽  
Author(s):  
Dick Sandström ◽  
Andrei V. Komolkin ◽  
Arnold Maliniak
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Crystalline ◽  
Dynamics Simulation ◽  
Crystalline Mixture

scholarly journals Molecular Dynamics Simulation of Bioactive β-Casein Peptides in a POPC Lipid Bilayer. Evaluation of the Casein Hydrolysates Hydrophobicity at Membrane Interfaces

2017 ◽  
Vol 112 (3) ◽  
pp. 525a
Author(s):  
Eduardo Jardón-Valadez ◽  
Derik Castillo-Guajardo ◽  
Judith Jiménez-Guzmán ◽  
Mariano García-Garibay
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lipid Bilayer ◽  
Dynamics Simulation ◽  
Membrane Interfaces ◽  
Casein Hydrolysates
Sign in / Sign up

Export Citation Format

Share Document