The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes

2014 ◽  
Vol 10 (8) ◽  
pp. 2901-2905 ◽  
Author(s):  
Jörg Grunenberg ◽  
Giampaolo Barone ◽  
Angelo Spinello
Keyword(s):  
Force Field ◽  
Field Methods ◽  
The Right

scholarly journals Reversal of Bimanual Feedback Responses With Changes in Task Goal

2009 ◽  
Vol 101 (1) ◽  
pp. 283-288 ◽  
Author(s):  
Jörn Diedrichsen ◽  
Samantha Gush
Keyword(s):  
Force Field ◽  
Covariance Structure ◽  
Direct Interaction ◽  
Virtual Object ◽  
Upward Movement ◽  
Finish Line ◽  
Task Goal ◽  
The Right ◽  
Task Goals ◽  
Feedback Responses

We show that fast bimanual coordinative feedback responses can be reversed with changes in task goals. Participants moved a flexible virtual object across a finish line with an upward movement of both hands. In one condition, the middle of the object had to be aligned with a spatial goal at the end of the movement. In the second condition, the object had to be kept at a specific length. During the movement, a velocity-dependent force field was applied randomly to one of the hands to the left or to the right. Depending on the task condition, the unperturbed hand showed fast feedback corrections, either in or against the direction of the force field on the other hand. In the object-length condition we found evidence for a mixture of task goals: early in the movement the correction of the unperturbed hand was aimed at stabilizing object length; later in the movement, the correction reversed direction to reach a symmetric body posture in the end of the movement. The observed differences in feedback responses between task conditions also influenced the covariance structure of unperturbed movements and the adaptation when a specific force field was applied repeatedly to one of the hands. The results are congruent with the notion that coordination is established flexibly through a representation of the task-relevant controlled variables, rather than through a direct interaction between motor commands.

Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods

2016 ◽  
Vol 72 (4) ◽  
pp. 460-476 ◽  
Author(s):  
Anders Broo ◽  
Sten O. Nilsson Lill
Keyword(s):  
Crystal Structure ◽  
Force Field ◽  
Crystal Structures ◽  
Density Functional ◽  
Geometry Optimization ◽  
Field Methods ◽  
Functional Theory ◽  
Ranking List ◽  
Drug Molecules ◽  
New Type

A new force field, here called AZ-FF, aimed at being used for crystal structure predictions, has been developed. The force field is transferable to a new type of chemistry without additional training or modifications. This makes the force field very useful in the prediction of crystal structures of new drug molecules since the time-consuming step of developing a new force field for each new molecule is circumvented. The accuracy of the force field was tested on a set of 40 drug-like molecules and found to be very good where observed crystal structures are found at the top of the ranked list of tentative crystal structures. Re-ranking with dispersion-corrected density functional theory (DFT-D) methods further improves the scoring. After DFT-D geometry optimization the observed crystal structure is found at the leading top of the ranking list. DFT-D methods and force field methods have been evaluated for use in predicting properties such as phase transitions upon heating, mechanical properties or intrinsic crystalline solubility. The utility of using crystal structure predictions and the associated material properties in risk assessment in connection with form selection in the drug development process is discussed.

scholarly journals Symptoms of information-psychological war in the works by L.E. Ulitskaya

2019 ◽  
pp. 71-88
Author(s):  
Ada Alexandrovna Bernatskaya
Keyword(s):  
Conceptual Analysis ◽  
Educational Programme ◽  
Foreign Languages ◽  
Careful Selection ◽  
Social Significance ◽  
Field Methods ◽  
Non Fiction ◽  
The Right ◽  
Descriptive Method ◽  
Selection Of

Translated into dozens of foreign languages, the works by L.E. Ulitskaya are very popular and have become the object of literary studies. This article aims at the linguo-ideological research of the writer’s works. As the source of the material, three collections were selected including fiction and non-fiction works of the writer. The direct object of the study is represented by the concepts of social significance in their textual axiological modality. Their combination shows the writer's vision of life in Soviet and contemporary Russia. The research methodology includes conceptual analysis with the technology of discursive-interpretational analysis, the traditional analytical-descriptive method, the method of metaphorical modeling, the elements of component and content analysis, field methods. The analysis revealed a totally negative assessment vector related to the Soviet, contemporary, and also future existence of the country and the state. The types of negativity are reflected by the category of subjective modality. The results of the study give the right to assert the presence in the writer’s works the signs / symptoms of information-psychological war, which means the need for careful selection of her texts when recommending them for inclusion into the educational programme.

Prediction of Growth-Induced Polarity in Centrosymmetric Molecular Crystals Using Force Field Methods

2005 ◽  
Vol 17 (1) ◽  
pp. 85-94 ◽  
Author(s):  
Claire Gervais ◽  
Thomas Wüst ◽  
Norwid-Rasmus Behrnd ◽  
Michael Wübbenhorst ◽  
Jürg Hulliger
Keyword(s):  
Force Field ◽  
Molecular Crystals ◽  
Field Methods
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