Sentence examples for molecular simulation methods from inspiring English sources
Molecular simulation methods were introduced to study the relationship between self-arranged in-plane orientation and hydrogen-bonding interactions.
Finally, the development of ab initio and classical molecular simulation methods for modeling enzyme mimics are discussed for the futuristic design of next generation CO2 capture catalyst.
Finally, we discuss the contribution of both state-of-the-art characterization techniques and molecular simulation methods for the development of predictive models.
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.
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 researchers developed structural models of OR5AN1 and OR1A1 based on quantum mechanics/molecular mechanics hybrid methods, a molecular simulation method that enables the study of chemical processes in solution and in proteins.
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 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).
