Temperature-based replica-exchange molecular dynamics (REMD), in which multiple simultaneous simulations, or replicas, are run at a range of temperatures, has become increasingly popular for exploring the energy landscape of biomolecular systems. The practical application of REMD toward systems of biomedical interest is often limited by the rapidly increasing number of replicas needed to model ...

Objectives: Cerebral hemispheres functioning have been found to be abnormal in children with ASD. The role of lateralization in implicit and explicit motor learning has received little attention in ASD researches. The main goal of this study is investigating the differences between two hands implicit and explicit motor learning in children with ASD and typical matched group. Methods: In the ...

Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It is frequently used in molecular simulations to reduce the computational cost of solvent treatment. In the first instance, the free energy of solvation and the associated solvent-solute forces can be approximated by a function of the solvent-accessible surface area (SASA) of the solute and differe...

since the emergence of the process-oriented approach to second language writing instruction two main questions have been what and how error feedback should be given to the students. the question of whether teachers should provide feedback on grammar in the writing assignments of english as a foreign language students, and if so how, has been a matter of considerable debate in the field of secon...

in this study, the effect of the secondary structure of the protein on the acid strength of three structures of random (r), alpha helix (α) and beta sheet (b) were investigated theoretically. these structures are related to the cationic amino acids of histidine and lysine in the polypeptide chain of eight-glycine residue. computational methods at the hf, b3lyp, x3lyp and m05-2x levels in the ga...

The Generalized Born (GB) continuum solvent model is arguably the most widely used implicit solvent model in protein folding and protein structure prediction simulations; however, it still remains an open question on how well the model behaves in these large-scale simulations. The current study uses the beta-hairpin from C-terminus of protein G as an example to explore the folding free energy l...

The goal of this lecture is to discuss more sophisticated time-marching schemes, and in particular, the major distinction between explicit and implicit methods.

• Instructions to approach or avoid fictitious social groups cause changes in implicit evaluations. • These changes are not fully mediated by changes in explicit evaluations. • These changes occur even in the absence of changes in explicit evaluations. • These changes occur even if highly diagnostic incompatible valence information is provided. • These findings constrain current and future mode...

The paper is concerned with stabilization of a scalar delay differention equation ẋ(t)− m ∑ k=1 Ak(t)x[hk(t)] = 0, t ≥ 0, x(ξ) = φ(ξ), ξ < 0, by introducing impulses in certain moments of time x(τj) = Bjx(τj − 0), j = 1, 2, . . . . Explicit stability results are presented both for the equation with positive coefficients and for the equation with Ak being of arbitrary sign. Supported by Israel M...