Sentence examples for based on molecular simulation from inspiring English sources
Besides the methods based on equations of state and liquid activity models, new efficient tools based on molecular simulation and quantum mechanics are presented.
Infrared optical properties of amorphous polymers, polymethylmethacrylate and polychlorotrifluoroethylene, are predicted following a procedure based on molecular simulation and Kramers Kronig relations.
Based on molecular simulation, the etravirine VRX-480773 hybrids pretravirine VRX-480773 our group were optimized to yield novel pyrimidine sulfonylacetanilides 8 withybridsved activity against a previouslyeven clinically relevant single andisclosedmutant strains of HIV-1.
Employing a previously derived model to describe intra-diffusion coefficients in liquid mixtures based on molecular simulations of spherical Lennard Jones particles [T. Merzliak, A. Pfennig, Mol. Simul. 30 (7) (2004) 459 468], an improved set of coefficients was obtained from optimized molecular dynamics simulations.
In this study, a novel cell penetrating peptide, KRKRWHW, was developed based on molecular simulations.
We use the SAP (spatial-aggregation-propensity) technology based on molecular simulations to determine the aggregation-prone motifs in the constant regions of IgG1 classes of antibodies.
Permeance, ideal and mixture permeation selectivity have been evaluated based on molecular simulations of gas adsorptions by the grand canonical Monte Carlo simulation and diffusion by molecular dynamics simulation under a flexible framework.
The main reason of choosing X-ray diffraction structures instead of NMR models as starting model for constructing H-atoms in the above experiment is that the X-ray structure is much less program-dependent while NMR models are usually built based on molecular simulations under NOE restraints.
Based on molecular simulations, this study revealed a hydrophobic environment for R224, which is located at the outermost portion of TM4 near the pore region, for the titration of this residue, with a pKa markedly shifted with respect to its free-solution value.
A coarse-grain molecule model based on molecular dynamic simulation principles was developed to understand the formation of the wrinkles, and establish a relationship between GO thickness and the wrinkle wavelength generated.
The behavior of Au/Au (100) thin film growth with energetic deposition has been investigated by kinetic Monte Carlo simulations with the description of the deposition process of energetic atoms based on molecular dynamics simulation results.
