Sentence examples for molecular simulation method from inspiring English sources

In this paper the binding model of five series of inhibitors to NA was examined using molecular simulation method.

First, a putative 3-D model structure of human olfactory receptor protein (P30953) was modeled using a molecular simulation method.

The graphical visualization of the simulation box, i.e. the fragments at their box positions, is a central feature of every molecular simulation method.

Liu (2013) and Wu et al. (2012) employed a molecular simulation method to study the diffusion characteristics of CH4 and CO2.

The estimation of enthalpies for hydrocarbon radicals is substantially improved by a linear correlation of estimated values from semi-empirical molecular simulation method PM3 with experimental data.

In this work, to understand the PSD effect on the phase behavior, a recently proposed molecular simulation method, gauge-GCMC, is used to generate phase diagrams based on two types of cylindrical models (single pore and multiple pores, including one based on Eagle Ford shale rock).

This work introduces the most relevant molecular simulation methods to help in the design of enantiopure molecularly imprinted catalysts, EMICs.

Molecular simulation methods were introduced to study the relationship between self-arranged in-plane orientation and hydrogen-bonding interactions.

We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo).

The standard enthalpy of formation, estimated by the group contribution method of Benson, and by semi-empirical molecular simulation methods has been compared with experimental data.

Several molecular simulation methods exist for the calculation of VLE in the cases of flash calculations and bubble-point calculations for fluid mixtures.