Our selection of literature is intended to illustrate significant insights, concepts and understanding, as well as the current scope of using molecular simulations for understanding polymorphic transitions in an accessible way, rather than claiming completeness.
Here we use molecular simulation to predict the structure of the [100] and [010] interfaces of α-chitin and β-chitin dihydrate in contact with liquid water and saline solution.
11 To resolve these differences we used molecular simulations (SI Simulation Methods) to examine the adsorption of benzene and xylenes in a representative set of IRMOFs as shown in Figure 1. Figure 2 illustrates the key result of our Monte Carlo simulations: ordinary vapor liquid coexistence of benzene in these materials.
The storage of hydrogen inside carbon nanotubes (CNTs) [11, 12, 13], boron nitride nanotubes (BNNTs) and their arrays [14, 15, 16, 17] and silicon carbide nanotubes (SiCNTs) [18, 19], most of which use molecular simulation procedures, has been of special interest.
Here, we computationally study the folding of ecoRNase-H using molecular dynamics simulations of structure-based models of increasing complexity.
We examined the correlation between sequence and structural stability of dimeric variable domains of immunoglobulin light chains using molecular dynamics simulations of 24 representative dimer interfaces, followed by energy evaluation of conformational ensembles for 20 AL patients' light chain sequences.
Here, we investigate the role of the intrinsic backbone chain stiffness on the morphology behavior of bottle-brush diblock copolymers by using molecular dynamics simulations of a bead-spring coarse-grained model.
We investigate the radiation response of amorphous metal alloys using molecular dynamics simulations of 0.5 MeV primary knock-on atoms (PKAs) in 0.5-billion-atom models.
Using molecular dynamics simulations of the Cu64Zr36 MG as a representative, we demonstrate why and how these elastic and plastic properties are correlated, in terms of the common structural origin underlying these mechanical behaviors in MGs.
Cheng and Merz further expanded this work using molecular dynamics simulations of solvated wfAFP in the bound conformation to the {2021} pyramidal plane to propose key hydrogen bond interactions between polar residues and the ice surface, suggesting that hydrogen bonds were the primary driving force of ice adsorption (Cheng and Merz, 1997).
