Due to experimental difficulties in studying and interpreting the interaction between these polysaccharides, this research presents a numerical model based on coarse-grained molecular dynamics that evaluates the mechanical properties of fiber composites. To validate the model and explain the structural and ...
The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein–protein and protein–lipid ...
43,44and coarse-grained (CG)45,46,47,48molecular dynamics (MD) simulations serve as valuable tools in exploring mechanisms at angstrom to nanometer scales that are typically inaccessible in experiments
The coarse grained (CG) model implements the molecular dynamics simulation by simplifying atom properties and interaction between them. Despite losing certain detailed information, the CG model is still the first-thought option to study the large molecule in long time scale with less computing resource...
A common way to perform simulations with a CG model is coarse-grained molecular dynamics (CGMD) simulations; like MD, they are based on the numerical integration of Newton's equation of motion with a suitable force field. In principle, the FF must be parameterized ad hoc for each system by...
An implicit solvent CG model of ELP-CLP conjugates was developed where ELP strands are considered as bead-spring polymers and CLP triple helices are considered as rigid rods. Through molecular dynamics simulations over a range of ELP-ELP interaction strengths, it was determined that ELP-CLP ...
The preparation of equilibrated melts of long entangled chains in the presence of a solid nanoparticle in molecular dynamics simulations is a very difficult task due to the slow relaxation time. We present a coarse-grained (CG) model suitable for polymer nanocomposites which combines Iterative-...
& Gao, H. Coarse grained molecular dynamics and theoretical studies of carbon nanotubes entering cell membrane. Acta Mech. Sin. 24, 161–169 (2008). Article CAS MATH ADS Google Scholar Marrink, S. J., de Vries, A. H. & Mark, A. E. Coarse Grained Model for Semiquantitative Lipid ...
To analyze the particle behaviors in MRP fluids, a biphasic coarse-grained molecular dynamics model including magnetic dipoles and abrasive particles is built. The effects of magnetic field gradient, magnetic strength and abrasive particle concentration are studied both from theoretical analysis and ...
We describe here raaSAFT, a Python code that enables the setup and running of coarse-grained molecular dynamics simulations in a systematic and efficient manner. The code is built on top of the popular HOOMD-blue code, and as such harnesses the computational power of GPUs. The methodology make...