Results 241 to 250 of about 979,411 (289)
Some of the next articles are maybe not open access.
Molecular Simulations of Rhodopsin Tetrameter
Protein & Peptide Letters, 2007Di/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, 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
Integrating Molecular Docking and Molecular Dynamics Simulations
2019Computational 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 +2 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
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
2017
The preceding chapters have provided an introduction into the theoretical background of molecular simulations given by the statistical thermodynamics, and into the general principles of the Monte Carlo and molecular dynamics simulation techniques.
openaire +1 more source
The preceding chapters have provided an introduction into the theoretical background of molecular simulations given by the statistical thermodynamics, and into the general principles of the Monte Carlo and molecular dynamics simulation techniques.
openaire +1 more source
Molecular imaging in oncology: Current impact and future directions
Ca-A Cancer Journal for Clinicians, 2022Steven P Rowe, Martin G Pomper
exaly