Sentence examples for molecular modeling to from inspiring English sources

The regions of domain II and III in AFP have higher sequence homology levels to HSA than domain I. Based on the HSA structure (PDB ID: 4BKE) [ 19], we conducted molecular modeling to predict the AFP structure using the program Modeler (version 9.0), which is based on protein sequence homology (sequence alignment).

We report the use of molecular modeling to predict the oxidation propensity of methionine residues in proteins.

Here we applied computational molecular modeling to identify ligand recognition mechanisms unique to P. vivax and P. falciparum ADA.

Multiscale modeling and simulation techniques ranging from microscopic molecular modeling to classical continuum modeling are seamlessly coupled.

In order for the molecular modeling to be useful however, one must demonstrate that the computational methodology produces accurate results compared to known experimental data.

In addition, we performed conformational analyses using 2D-NMR, X-ray crystandography and molecular modeling to study the structure activity relationships in this series of compounds.

Scientists therefore have to resort to a bizarre toolkit of indirect methods such as X-ray crystallography, nuclear magnetic resonance or cryo-electron microscopy to provide the data that allow three-dimensional molecular models to be reconstructed in the computer.

Rigid internal constraints are used in molecular models to speed up molecular dynamics (MD) simulations.

The calculated friction coefficient is passed from the molecular model to the continuum model in the proposed multiscale model.

A first principles approach was taken (thermodynamic and molecular modelling) to develop a list of candidate sorbents.

We identify critical areas of study that are needed, and our efforts (e.g. custom infrastructure, molecular models) to predict, measure, and model these behaviors.