Explore the enhancement on plant assimilation of nutrients and crop growth
Author(s)
* Nieves Gonzalez Ramos Nieves.GonzalezRamon@borealisgroup.com, Borealis Chimie SAS, France
Problem description
The interest is to explore the enhancement on plant assimilation of nutrients and crop growth by using active molecules (a) Biostimulants and/or (b) Nitrification inhibitors) in combination with standard inorganic fertilizers that contain the basic nutrients for plants (N, P, K)
The range and variety of materials in particular for the first group a) is so vast (they can be from small organic or inorganic chemicals up to soil microorganisms) so there is less than a structure unifying concept, rather an “activity concept”. For the second group b) at least possibly some 3D molecular common skeleton could be identified as for targeting an enzyme active centre
To have the support of nature inspired simulation and predictory tools will allow to anticipate and predict their enhancement of fertilizer efficiency in parallel with potential environmental impacts (mainly greenhouse gas emissions ammonia, nitrous gases) and to design and improve these products and application methods.
There are certain tools as ZINC as analysed within this publication: http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00559
As corroborated by it said publication page 2327 and references therein:
“intriguingly, only 361 bacterial proteins have molecules annotated to them amounting to only 4283 compounds….; the number for archael and viral targets are, notwithstanding interest, lower still”
(37) ZINC bacterial genes having ligands reported 10 μM or better. http://zinc15.docking.org/organisms/bacteria/genes
(38) ZINC best activity of each compound against bacterial targets at 1 μM. http://zinc15.docking.org/organisms/bacteria/activities/ subsets/1uM
It is certainly the case that an overwhelming number and variety of Simulation tools are available to human drug discovery. While not neglecting the value and importance of human drug design, it is also certain that an ever growing mankind will also not survive without rising crop yields in agriculture by utilizing molecules incorporated in the nutrient sources that enhance this.
We shall maintain our communication line open for additional suggestions and also keep following the track on developments in respect of simulation-modelling studies of the addition of active molecules (a) Biostimulants and/or (b) Nitrification inhibitors) in combination with standard inorganic fertilizers with the basic nutrients for plants (N, P, K).
Most important existing work/references, early results
(20-500 words)
Provide links or references to the most important existing work regarding the problem (if some exist) and briefly state what has been done already.
Practical relevance
(100-500 words)
We seek benchmark problems with substantial practical relevance. Argue why this is the case for the problem you suggest. List existing or possible applications.
Theoretical accessibility
(100-500 words)
There needs to be a challenge and at the same time good chance to access this problem from the theoretical side. Argue why this is the case. What might specific theoretical techniques be that can be applied or further developed here?
Particular research questions or challenges
(100-500 words)
What are more specific research questions or challenges that you consider interesting to answer for this problem?
Availability of benchmark instances
(20-200 words)
Are benchmark instances for practical evaluations already available or do you intend to create some? May we make them public at our web page or are there any restrictions? Are these artificially created instances or instances from some real-world application?
Willingness to present/discuss the problem at the meeting in October
Would you be willing to present this benchmark problem its existing work, challenges etc. at our first workshop, which is planned to take place on 17th/18th October 2016 in Cluj-Napoca (Romania)?
Intended own research work
(0-500 words)
Do you have any plans to contribute to the challenges regarding this problem? What are they?
Other researchers and groups contributing to this problem
~~DISCUSSION~~
* Günther Raidl: I am no expert in this application domain and therefore cannot really judge the suitability of this problem for our needs. However, we would clearly need more information. Can you break down this problem to a more formal specification? What work exists already, and why do you think this gives a good benchmark problem that is also accessible from the theoretical side? I would be keen to learn more on this.
