Sentence examples for by multiple molecular dynamics from inspiring English sources

The homology complex model was then refined by multiple molecular dynamics simulations (MMDSs).

This optimization was guided by multiple molecular dynamics simulations (MMDSs) of the zinc-containing endopeptidase in complex with 1 using the cationic dummy atom (CaDA) approach.

We also report a three-dimensional (3D) model of the high-nanomolar inhibitor in complex with BoNTAe and the dynamics of the complex predicted by multiple molecular dynamics simulations (MMDSs).

We also report a three-dimensional model of BoNTAe in complex with the new inhibitor and the dynamics of the complex predicted by multiple molecular dynamics simulations, and discuss further structural optimization to achieve better in vivo efficacy in neutralizing BoNTA than those of our early micromolar leads.

The simulation results were later supported by the extended multiple molecular dynamics simulations (10 10-ns-long simulations) described below.

The afore-described HI-6sarinnonaged-mAChE structure determined by X-ray crystallography and multiple molecular dynamics simulations (MMDSs) is consistent with reported reactivation studies using HI-6 and conjugated AChEs that are comparable to sarinnonaged-mAChE [39] [41].

In this article, the author reports a sequence analysis of AChEs from 73 species that are currently available at the GenBank and a 3D model of AgAChE generated by homology modeling and refinement with multiple molecular dynamics simulations performed on a terascale computer.

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 large number of conformations sampled during single or multiple molecular dynamics (MD) simulations poses a challenge for analysis.

We conducted multiple molecular dynamics simulations of the endopeptidase in complex with a previously described inhibitor (Kiapp of 7±2.4 µM) using the cationic dummy atom approach.