Results 271 to 280 of about 9,913,960 (313)

Application of Molecular Simulation Methods in Food Science: Status and Prospects.

Journal of Agricultural and Food Chemistry, 2023
Molecular simulation methods, such as molecular docking, molecular dynamic (MD) simulation, and quantum chemical (QC) calculation, have become popular as characterization and/or virtual screening tools because they can visually display interaction ...
Yuandong Yu, Shiqi Xu, Ran He, Gui-zhao Liang   +3 more
semanticscholar   +1 more source

Molecular simulation for food protein-ligand interactions: A comprehensive review on principles, current applications, and emerging trends.

Comprehensive Reviews in Food Science and Food Safety, 2023
In recent years, investigations on molecular interaction mechanisms between food proteins and ligands have attracted much interest. The interaction mechanisms can supply much useful information for many fields in the food industry, including nutrient ...
Zihan Jin, Zihao Wei
semanticscholar   +1 more source

Molecular Dynamics Simulations

Current Opinion in Structural Biology, 2002
Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible.
Daan Frenkel, Berend Smit
openaire   +3 more sources

Molecular simulation: methods

Molecular Theory of Electric Double Layers, 2021
D. Petsev, F. van Swol, Laura J D Frink
semanticscholar   +2 more sources

Data-driven discovery of governing equations for fluid dynamics based on molecular simulation

Journal of Fluid Mechanics, 2020
The discovery of governing equations from data is revolutionizing the development of some research fields, where the scientific data are abundant but the well-characterized quantitative descriptions are probably scarce.
Jun Zhang, Wen-min Ma
semanticscholar   +1 more source

Role of molecular simulation in understanding the mechanism of low-rank coal flotation: A review

, 2020
Flotation is the main method for recovering and reusing fine low-rank coal by taking advantage of the difference in physicochemical properties of the mineral surface, but its efficiency has not yet reached a satisfactory level.
Yangchao Xia, Rui Zhang, Yijun Cao, Yaowen Xing, X. Gui   +4 more
semanticscholar   +1 more source

Direct molecular simulation of internal energy relaxation and dissociation in oxygen

The Physics of Fluids, 2019
A variant of the direct simulation Monte Carlo (DSMC) method, referred to as direct molecular simulation (DMS), is used to study oxygen dissociation from first principles.
Maninder S. Grover, E. Torres, T. Schwartzentruber   +2 more
semanticscholar   +1 more source

Molecular Simulations of Rhodopsin Tetrameter

Protein & Peptide Letters, 2007
Di/oligomerization of G-protein coupled receptors (GPCRs) is well established, however very little is known regarding the interaction details. Current paper presents results of molecular dynamics simulations of theoretical model of rhodopsin tetramer with transducine (Gt) in lipid bilayer.
M, Witt, J, Ciarkowski, C, Czaplewski
openaire   +2 more sources

Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers

Journal of Molecular Modeling, 2018
Irisin is found closely associated with promoting the browning of beige fat cells in white adipose tissue. The crystal structure reveals that irisin forms a continuous inter-subunit β-sheet dimer. Here, molecular dynamics (MD) simulation and steered molecular dynamics (SMD) simulation were performed to investigate the dissociation process and the ...
Qi, Gao, Chao, Lu, Xiao-Wen, Wang, Jun-Wei, Zhang, Youtao, Song, You-Lin, Xue   +5 more
openaire   +2 more sources

Integrating Molecular Docking and Molecular Dynamics Simulations

2019
Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos, Rafaela S, Ferreira, Ernesto R, Caffarena   +2 more
openaire   +2 more sources