Bioinformatics approaches to discovering food-derived bioactive peptides: Reviews and perspectives
Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …
agricultural byproduct valorization and high-activity peptide screening. The introduction of …
Defect-characterized phase transition kinetics
Phase transitions are a common phenomenon in condensed matter and act as a critical
degree of freedom that can be employed to tailor the mechanical or electronic properties of …
degree of freedom that can be employed to tailor the mechanical or electronic properties of …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Protein structural bioinformatics: An overview
V de Almeida Paiva, I de Souza Gomes… - Computers in Biology …, 2022 - Elsevier
Proteins play a crucial role in organisms in nature. They are able to perform structural,
catalytic, transport and defense functions in cells, among others. We understand that a …
catalytic, transport and defense functions in cells, among others. We understand that a …
Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients
VI Deshchenya, ND Kondratyuk, AV Lankin… - Journal of Molecular …, 2022 - Elsevier
In this work, we study the applicability of the equilibrium molecular dynamics methods for the
prediction of solution structure, equation of state and transport properties of sucrose …
prediction of solution structure, equation of state and transport properties of sucrose …
Synergistic theoretical and experimental study on the ion dynamics of bis (trifluoromethanesulfonyl) imide-based alkali metal salts for solid polymer electrolytes
BA Fortuin, J Otegi, JML Del Amo, SR Peña… - Physical Chemistry …, 2023 - pubs.rsc.org
Model validation of a well-known class of solid polymer electrolyte (SPE) is utilized to predict
the ionic structure and ion dynamics of alternative alkali metal ions, leading to …
the ionic structure and ion dynamics of alternative alkali metal ions, leading to …
GCMe: Efficient implementation of the Gaussian core model with smeared electrostatic interactions for molecular dynamics simulations of soft matter systems
In recent years, molecular dynamics (MD) simulations have emerged as an essential tool for
understanding the structure, dynamics, and phase behavior of charged soft matter systems …
understanding the structure, dynamics, and phase behavior of charged soft matter systems …
An extension to Voro++ for multithreaded computation of Voronoi cells
Voro++ is a software library written in C++ for computing the Voronoi tessellation, a
technique in computational geometry that is widely used for analyzing systems of particles …
technique in computational geometry that is widely used for analyzing systems of particles …
Atomistic model of an oxide film in contact with a liquid metal coolant: defects concentrations and chemical potentials of dissolved Fe–O
The paper considers a prototype atomistic model of an oxide film with a wüstite structure in
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case
Calculating viscosity in multicompoinent metallic melts is a challenging task for both
classical and ab initio molecular dynamics simulations methods. The former may not to …
classical and ab initio molecular dynamics simulations methods. The former may not to …