Sentence examples for using the classical molecular from inspiring English sources

The MD simulations described in this work were performed using the classical molecular dynamics simulation package LAMMPS [20].

Here, using the classical molecular dynamics simulation with reactive empirical bond-order (REBO) potential, we first investigate the effect of VMoS3 point defects on the elastic properties of monolayer MoS2 sheets.

We have shown (3 ) that a method using the classical AMBER03 molecular mechanics force field (4 ) with an implicit solvation model in combination with short molecular dynamics simulations in YASARA (5 ) can reproduce relative preference for human-like α2,6-linked versus avian-like α2,3-linked sialic acid receptors.

The arising of complex features can often be explained more easily from the perspective of modular evolution than using the classical models of molecular evolution such as evolution by point mutations.

For the classical molecular dynamics simulations we used the AMBER2003 force field (15) and the AMBER simulation package (16).

The silogen containing models of crack propagation in silicon work by describing the crack itself using quantum mechanics and the region immediately surrounding the crack using classical molecular dynamics.

We study heat transport across individual grain boundaries in suspended monolayer graphene using extensive classical molecular dynamics (MD) simulations.

The folding of a polypeptide from an extended state to a well-defined conformation is studied using microsecond classical molecular dynamics (MD) simulations and replica exchange molecular dynamics (REMD) simulations in explicit solvent and in vacuo.

Physical, optical, and mechanical properties of a variety of micro and nano-particles, differing in size and composition, have been examined using extensive classical molecular dynamics calculations in conjunction with experiments to gain deeper insights into fundamental nature of their structure, dynamics, and properties.

Gromacs 4.5.5 [ 34] is a program used to perform the molecular dynamics (MD) simulation using classical molecular dynamics theory.

These models were refined and stabilized with/without substrate in the active site using classical molecular dynamics simulations under quasi-physiological conditions.