Sentence examples for molecular potential for from inspiring English sources
Condensed phase Optimized Molecular Potential for Atomistic Simulation Studies (COMPASS) was applied as a force field in Molecular Dynamics (MD) simulation.
The thermal conductivities (TCs) of graphene and folded graphene (FG) were calculated by non-equilibrium molecular dynamics (NEMD) simulation with the Condensed-phase Optimized Molecular Potential for Atom Simulation Studies (COMPASS) force field.
Condensed-phase optimized molecular potential for atomistic simulation studies.
A condensed-phase optimized molecular potential for atomistic simulation studies (COMPASS) is used to describe the interatomic interactions.
Open image in new window Fig. 1 a Shape of sTW diatomic molecular potential for different diatomic molecules.
The interatomic interactions are described by the force field of a condensed-phase optimized molecular potential for atomistic simulation studies (COMPASS) [28].
We used the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field potential in the software package Materials Studio (ver. 8.0; Accelrys Software Inc., San Diego, CA, USA). Figure 1 shows a snapshot of an MD simulation of a nanofluid-containing graphene sheets.
The molecular potential energy for different dihedral angle residues was calculated by the program Open Babel Obenergy (using the AMBER force field) [ 21].
The geometrical, chemical reactivity, quantum parameters, adsorption, deformation energy, and molecular electrostatic potential for all selected models are determined and analyzed.
Such a circumstance may be attributed to the molecular markers' potential for the fingerprinting of natural hybrids.
The development of biosimilar mAbs is complicated by their complex molecular structure, potential for post-translational modifications, and multidimensional manufacturing process.
