Sentence examples for multiple molecular dynamics from inspiring English sources
Multiple molecular dynamics simulations with explicit solvent at room temperature and at 400 K were carried out to characterize designed ankyrin repeat (AR) proteins with full-consensus repeats.
The results suggest that multiple molecular dynamics simulations using the cationic dummy atom approach are useful to structure-based design of zinc protease inhibitors.
Multiple molecular dynamics simulations and a dozen co-crystal structures at high resolution provide useful information for further optimization of affinity for the BRPF1 bromodomain.
We have used multiple molecular dynamics simulations to study how this thinning phenomenon is affected by parameters such as size, number of graphene layers, and the crystalline orientation of the substrate surface.
At the core the runs based on these methods can still be represented with multiple molecular dynamics tasks.
The homology complex model was then refined by multiple molecular dynamics simulations (MMDSs).
This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution.
Here we present a quantitative description of the spontaneous steric zipper peptide aggregation and oligomer growth process based on multiple submicrosecond molecular dynamics simulations.
To assess the stability of the peptide in the tetramer and the unfolding pathway of the peptide, the associated attachment domain, we performed multiple long molecular dynamics simulations of the protein in water.
Tuckerman, M., Berne, B. J. & Martyna, G. J. Reversible multiple time scale molecular dynamics.
Multiple explicit-water molecular dynamics simulations of the apo and inhibitor bound structures of BACE indicate that both open- and closed-flap conformations are accessible at room temperature and should be taken into account for inhibitor design.
