Journal ArticleDOI
Atomistic molecular dynamics study on the influence of high temperatures on the structure of peptide nanomembranes candidates for organic supercapacitor electrode
TLDR
In this paper, the authors present a study based on fully atomistic molecular dynamics simulation, which demonstrates the behavior of peptide membranes formed by Alanine (A) and Arginine (R) electrically charged and uncharged.About:
This article is published in Journal of Molecular Liquids.The article was published on 2021-07-15. It has received 15 citations till now. The article focuses on the topics: Membrane.read more
Citations
More filters
Journal ArticleDOI
Comprehensive study on poly ortho-aminophenol composite electrodes and their utilization for supercapacitor applications and green energy storage: A review
Raouf AliAkbari,Elaheh Kowsari,Yousef Marfavi,Seeram Ramakrishna,Amutha Chinnappan,Zahra Ansari Cheshmeh +5 more
TL;DR: In this paper, the capacitive properties of poly ortho-aminophenol and its composites as the energy storage materials are reviewed as well as compared with other electrode materials, which shows the high potential of these materials in the application of supercapacitor electrodes.
Journal ArticleDOI
Laminar peptide structure: Energetic and structural evaluation using molecular dynamics
TL;DR: In this article, the authors performed classical molecular dynamics simulations to evaluate laminar structures formed by peptides with the (RF)5 primary sequence and demonstrated the existence of a dense mesh of hydrogen bonds that allows the separation of the hydrophilic and hydrophobic parts of the nanostructures in solution.
Journal ArticleDOI
Molecular dynamics study of hydrogen bond in peptide membrane at 150–300 K
TL;DR: In this article , the authors developed molecular dynamics simulations to investigate the structural and dynamic behavior of hydrogen bonds in A6X-type peptide structures (X = D, K, and R) in the range of temperature from 150 K to 300 K.
Journal ArticleDOI
Molecular dynamics study of hydrogen bond in peptide membrane at 150–300 K
Journal ArticleDOI
Statistical and energetic analysis of hydrogen bonds in short and long peptide nanotapes/nanofibers using molecular dynamics simulations
TL;DR: In this article , the authors performed fully atomistic classical molecular dynamics simulations to characterize the structural and energetic interaction of peptide nanoribbons/nanofibers with different lengths, and evaluated how these nanostructures are stabilized by the hydrogen bonds (HB) between the peptides.
References
More filters
Journal ArticleDOI
VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
Journal ArticleDOI
Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
Journal ArticleDOI
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
Journal ArticleDOI
Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello,A. Rahman +1 more
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
Journal ArticleDOI
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
Mark Abraham,Teemu Murtola,Roland Schulz,Roland Schulz,Szilárd Páll,Jeremy C. Smith,Jeremy C. Smith,Berk Hess,Erik Lindahl,Erik Lindahl +9 more
TL;DR: GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules, and provides a rich set of calculation types.