Results 221 to 230 of about 336,307 (265)
Some of the next articles are maybe not open access.
Molecular Dynamics Simulations
2008Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
openaire +3 more sources
Computing in Science & Engineering, 1999
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
openaire +1 more source
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
openaire +1 more source
On industrial applications of molecular simulations
Molecular Simulation, 2020Specific applications of molecular simulations, referred to as molecular-understanding-driven simulations, are exemplified by considering three industrial processes: needleless electrospinning and ...
Ivo Nezbeda, Jiří Škvára
openaire +2 more sources
Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers
Journal of Molecular Modeling, 2018Irisin 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 +5 more
openaire +2 more sources
Molecular Simulation – A Primer
1997Quantum chemistry allows us to calculate molecular properties with arbitrary accuracy: potential surface, geometry, moments, spectra, etc. However, there are properties which do not depend on a single molecule alone but can only be defined for an ensemble of many molecules: melting point, diffusion coefficient, density, for example.
openaire +2 more sources
Molecular Dynamics Simulations of CYP2E1
Medicinal Chemistry, 2012CYP2E1, as a member of the cytochrome P450s (CYPs) super-family, is in charge of six percent drug metabolism involving a diversity of drugs distinct in structures and chemical properties, such as alcohols, monocyclic compounds (e.g., acetaminophen, benzene, p-nitrophenol), bicyclic heterocycles (e.g., coumarin, caffeine) and even fatty acids.
Jue, Li +4 more
openaire +2 more sources
Visualization of Molecular Dynamics by Simulation
Annals of the New York Academy of Sciences, 2002Abstract: The mechanism of formation of methane hydrate is investigated here at a molecular level. The key to whether or not methane hydrates can be formed is the stability of the hydrate structure. This paper deals with a computer simulation of methane hydrate type 1 formation by a molecular dynamics method and an accurate description of the crystal ...
Masahiro, Ota, Yingxia, Qi
openaire +2 more sources
Molecular dynamics simulation and visualization
1999 IEEE International Conference on Information Visualization (Cat. No. PR00210), 2003We have developed atomic-scale material models capable of simulating melting, crystallization and amorphization. These models feature molecular dynamics governed by Langevin equations of motion in which particles interact through attractive covalent forces and short-range repulsion forces.
Roman Durikovic, Teruaki Motooka
openaire +2 more sources
Molecular simulation as an aid to experimentalists
Current Opinion in Structural Biology, 2008Computer-based molecular simulation techniques are increasingly used to interpret experimental data on biomolecular systems at an atomic level. Direct comparison between experiment and simulation is, however, seldom straightforward. The available experimental data are limited in scope and generally correspond to averages over both time and space.
van Gunsteren, W.F. +2 more
openaire +6 more sources
Hybrid approaches to molecular simulation
Current Opinion in Structural Biology, 2012Molecular dynamics (MD) simulation is an established method for studying the conformational changes that are important for protein function. Recent advances in hardware and software have allowed MD simulations over the same timescales as experiment, improving the agreement between theory and experiment to a large extent.
Bosco K, Ho +2 more
openaire +2 more sources