Sentence examples for packages for molecular from inspiring English sources

Some software packages for molecular formula identification using isotope patterns are summarized in Table 1.

The authors have been part of such efforts for many years in the field of atomistic simulation, specifically for two community codes, the LAMMPS and GULP packages for molecular dynamics and lattice dynamics respectively.

SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model.

The multi-GPU RDF algorithms described here are implemented in VMD, a widely used and freely available software package for molecular dynamics visualization and analysis.

However, to develop such a model, researchers usually have to combine multiple tools and undergo several different steps (e.g., RDKit or ChemoPy package for molecular descriptor calculation, ChemAxon Standardizer for structure preprocessing, scikit-learn package for model building, and ggplot2 package for statistical analysis and visualization, etc).

BEAST is a powerful and flexible evolutionary analysis package for molecular sequence variation.

We applied the GROMOS11 package for molecular dynamics (MD) simulation [13].

Scoria is a Python package for simple molecular modeling and data-collection tasks that need a light overhead.

The diffraction data sets for S70G S237A R276A were processed with HKL2000 software, and the Phaser program from the CCP4 package was used for molecular replacement using the wild-type CTX-M-14 (1YLT) as the search molecule.

The protein-ligand complexes were regarded as input structures in GROMACS 4.5.5 package [ 44] for molecular dynamic simulation; charmm27 force field was selected in the simulation system.

There are a large number of software packages for conducting the molecular docking simulations used in virtual screening, with the open-source packages AutoDock and DOCK, and the commercial packages GOLD, FlexX and ICM, among the most popular [5].