Water Network Perturbation in Ligand Binding: Adenosine A2AAntagonists as a Case Study

This paper presents the results recorded by upgrading and rehabilitating the pumping stations for an urban water network with a primary goal of diminishing the operation and maintenance costs and a secondary goal of reducing the water losses in the water distribution network. The adopted technical solutions within the structural and functional modifications of the pumping stations have led to both the improvement of hydraulic parameters of the pumping stations and also the improvement of registered energy consumption. The undertaken modifications and transformations within the pumping stations led to significant energy savings and at the same time to important water losses reductions within the distribution network.

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MDM2 case study: computational protocol utilising protein flexibility and data mining improves ligand binding mode predictions

International Journal of Computational Biology and Drug Design ◽

10.1504/ijcbdd.2017.085402 ◽

2017 ◽

Vol 10 (3) ◽

pp. 207

Author(s):

Anthony Ascone ◽

Ridwan Sakidja

Keyword(s):

Data Mining ◽

Ligand Binding ◽

Protein Flexibility ◽

Binding Mode ◽

Computational Protocol

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Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors

ACS Omega ◽

10.1021/acsomega.8b00175 ◽

2018 ◽

Vol 3 (4) ◽

pp. 4475-4485 ◽

Cited By ~ 3

Author(s):

Noriaki Okimoto ◽

Takao Otsuka ◽

Yoshinori Hirano ◽

Makoto Taiji

Keyword(s):

Ligand Binding ◽

Molecular Orbital ◽

Rank Order ◽

Orbital Method ◽

Binding Affinities ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Application of UF/NF for the treatment of CIP (cleaning in place) rinsing waters: case study in a liquid detergent production plant

Water Science & Technology Water Supply ◽

10.2166/ws.2003.0179 ◽

2003 ◽

Vol 3 (5-6) ◽

pp. 283-288

Author(s):

M. Forstmeier ◽

T. Schipolowski ◽

B. Goers ◽

G. Wozny

Keyword(s):

Nonlinear Programming ◽

Sheet Material ◽

Mixed Integer ◽

Production Plant ◽

Plant Structure ◽

Water Network ◽

Liquid Detergent ◽

Flat Sheet ◽

Integer Nonlinear Programming

In this paper the applicability of ultrafiltration and nanofiltration for the treatment of rinsing water in a liquid detergent plant has been investigated. Suitable membranes have been found in a membrane screening with flat sheet material, pilot experiments with industrial spiral wound modules under realistic conditions have shown the membranes' potential for reducing the COD load in the wastewater by up to 96%. Finally an optimum membrane plant structure has been derived by mixed integer nonlinear programming optimisation based on the experimental results. The membrane plant has been integrated into a model of the water network according to the concept for retrofit optimization of water networks strategy.

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