… calculations have been utilized to study the conformation and energetics of the initial
structure that acts to nucleate … we find that the initial nucleus is a twisted single-layer, three-stranded …

… linear structure composed of twisted protofibrils with regular … New fibrils nucleate and
elongate also at later times as long … For example, molecular dynamics (MD) simulations have …

… applied to unravel the complex nucleation kinetics of short … by the combined MD simulations
and electronic calculations. … be included as a target in classical MD as well, as shown by …

… theory at the molecular level and non-classical nucleation … nucleation but is often explained
as a result of the combined … polymorph system, showing two distinct conformers, ie, “twisted…

… of process control, resulting in twisted domain boundaries. (30… /MD simulations, which consist
of the integration of classical … C@5, carbon atoms readily combined with each other to form …

… , leading to even stronger twisting and transformation of the … assemblies may serve as either
nucleation sites or scaffolds; … -Gly) using QM/MD simulations combined with the measured …

… enzymatic system with combined DFT/CHARMM calculations. … classical minimization and
molecular dynamics (MD) runs … between the two degenerate twist forms being <1 kJ mol - 1 . …

… the persistence of both twisting and the H-bond networks. … -like fibril in which β-hairpins
combine in a novel parallel β-turn … RMSD values during MD simulations, calculated with respect …

… we are referring to the classical view of nucleation, in which the … To calculate the steady-state
probabilities ρ A and ρ B , the … The FFS results presented in this work in combination with …

… , combined with interfacial stress, results in lattice twisting, … of the W/Cu system by using the
classical MD code Large-scale Atomic/… However, our current MD calculations offer a plausible …