molecular modeling

molecular modeling,

the computer simulation, by various means, of chemical structures or processes. Special computer-graphics programs can display three-dimensional images of molecular structures and chemical processes, showing the distances and angles of chemical bonds and the modifications that result when atoms or groups of atoms are introduced or substituted. In computer-assisted organic synthesis, the molecular structure of a compound is analyzed to discover how it might be synthesized; special databases can be searched for all occurrences of a particular molecular substructure and for ways to achieve a particular molecular transformation. Calculation-based modeling uses theoretical chemistry and complex mathematical equations to optimize chemical reactions by predicting such things as the energy required or released by reaction between two molecules. Molecular modeling has altered the way research is conducted. When results can be predicted before experiments are performed, experiments that have the highest probability of success can be chosen, potentially reducing the cost of research.

molecular modeling

[mə′lek·yə·lər ′mäd·liŋ]
(chemistry)
The use of computers for the simulation of chemical entities and processes.
References in periodicals archive ?
Novel algorithms can be applied to a wide range of molecular modeling problems.
Their topics include molecular modeling and experimental perspectives on the equilibrium fractionation of non-traditional stable isotopes, the in situ analysis of non-traditional isotopes by secondary ion mass spectrometry and LA-MC-ICP-MS: key aspects and the example of magnesium isotopes in olivine and silicate glasses, chromium isotope geochemistry, selenium isotopes as a biogeochemical proxy in deep time, and medical applications of isotope metallomics.
We report a case of a novel pathogenic variant in TGFBR2 and phenotype consistent with LDS [4] and demonstrate pathogenic effects on the downstream protein structure based on novel molecular modeling techniques.
Using molecular modeling and traditional genetic cross breeding in mice, the researchers showed that TBX5 binds to DNA and recruits this NuRD complex, which then represses genes normally activated in cancer and in the nervous system.
In this context, we would like to highlight the researches of bioactive compounds is by molecular modeling or phytochemistry, studies of intermolecular systems in the infrared spectrum, environmental monitoring by using experimental techniques, new nanocompounds characterized by X-ray diffraction, photochemical degradation organic material, for example.
Molecular modeling describes the characteristics and interaction of the contaminants in and on the clay minerals.
physisorption, and discusses energetics, molecular modeling, and diffusion.
Molecular Modeling. To generate a molecular model of LLO, we used the molecular modeling program I-TASSER http://zhanglab.ccmb.med.umich.edu/I-TASSER/ [21, 22].
Topics to addressed will include manufacturing and operational excellence; capital project efficiency; talent and technology development; process and molecular modeling; clean fuel, environment and sustainability; process safety and risk mitigation; and process automation and optimisation.
His laboratory has developed, applied and distributed a broad range of molecular modeling and visualization software tools over the past 30 years, including AutoDock, which is the world's most highly cited ligand protein docking code.
In this study, comparative models of rat DAT (rDAT) were constructed based on the LeuT 'occluded' and 'opento-out' structures (PDBID: 2A65 and 3F3A, respectively) followed by iterative model refinement and energy minimization in the molecular modeling package Rosetta 3.1 (3), in the absence of [Na.sup.+] and [Cl.sup.-] ions.

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