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The ONIOM method, developed in the group of Keiji Morokuma, is one of the most successful examples of quantum mechanics/molecular mechanics (QM/MM) treatments, and of multilayer methods in general. Its implementation in the Gaussian program package is in particular widely used. This implementation has access to the wide variety of QM methods available in Gaussian, but is limited to only three specific force fields. The current article presents the GARLEEK interface, which expands the availability of molecular mechanics methods to the wide variety of force fields available in MM packages. The focus is in the simple installation and use. Two examples of the performance of the interface with selected systems are provided. GARLEEK is MIT-licensed and freely available at https://github.com/insilichem/garleek. © 2018 Wiley Periodicals, Inc.
This article was published in the following journal.
Name: Journal of computational chemistry
We conducted a functional magnetic resonance imaging (fMRI) study and a voxel-based morphometry (VBM) study to investigate the functional and structural basis of how visual search for flavor labels in...
Complex microbial metabolism is responsible for the unique flavor of Shaoxing mechanized huangjiu. However, the relationship between the microorganisms present during fermentation and the formation of...
Although flavor is an essential element for consumer acceptance of food, breeding programs have focused primarily on yield, leading to significant declines in flavor for many vegetables. The deteriora...
Previous research has shown that auditory cues can influence the flavor of food and drink. For instance, wine tastes better when preferred music is played. We have investigated whether a music backgro...
Oats possess a unique flavor, comprising grain and nut-like sensory characteristics. The first comprehensive study of oat flavor by Heydanek and McGorrin [ Heydanek , M. G. ; McGorrin , R. J. Gas chro...
Dietary choices are influenced by several factors, including physiological, social or genetic factors. Among these, flavor is the most important determinant modulating the preferences vers...
The current study aims to establish proof-of-concept that neural cue-reactivity can serve as an early, objective marker of electronic cigarette (ECIG) addictive potential. Further, this st...
The investigators' aim is to test the prediction that sweet taste perception enhances the ability of nicotine to induce neural plastic changes in brain reward circuits to increase the sali...
The purpose of this study is to assess the effects of electronic cigarettes-nicotine and electronic cigarette-nicotine free on endothelial function as compared to traditional cigarettes. ...
To examine the acute reinforcing effects of menthol, a fruit flavor (green apple) or a fruit flavor plus menthol, alone or in combination with nicotine in smokers. Flavors will be administ...
Practice of adding fluoride to water for the purpose of preventing tooth decay and cavities.
A plant genus of the family LAMIACEAE used to flavor food.
A plant genus of the family LAMIACEAE having characteristic flavor.
Aromatic substances added to food before or after cooking to enhance its flavor. These are usually of vegetable origin.
Mentha is a genus of the mint family (LAMIACEAE). It is known for species having characteristic flavor and aroma.