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Dataset results
12 results for “Solvent design”
Data for Stabilization of non-native folds and programmable protein gelation in compositionally designed deep eutectic solvents
<div> <p>Full set of data related to the publication "Stabilization of non-native folds and programmable protein gelation in compositionally designed deep eutectic solvents", published in ACS Nano with DOI:<a title="https://doi.org/10.1021/acsnano.4c01950" href="https://doi.org/10.1021/acsnano.4c01950">10.1021/acsnano.4c01950</a></p> <p> Full details on data treatment and logging are included in the file "DataLogging.pdf". All data use ASCII encoding in delimited .txt files.</p> <p> </p> </div>
Replica exchange molecular dynamics simulation data of designed β-hairpins (implicit solvent, AMBER ff96)
<p>Raw REMD simulation data (protein only) of designed β-hairpins. AMBER ff96 and implicit solvent model is used. More details can be found in this paper: </p> <p>Yunhui Ge, Brandon Kier, Niels H. Andersen and Vincent A. Voelz. <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.7b00132"><em>Computational and experimental evaluation of designed beta-cap hairpins using molecular simulations and kinetic network models.</em></a> J. Chem. Inf. Model., 2017, 57 (7), pp 1609–1620</p>
Replica exchange molecular dynamics simulation data of designed β-hairpins (implicit solvent, AMBER ff99SB-ildn)
<p>Raw REMD simulation data (protein only) of designed β-hairpins. AMBER ff99SB-ildn and implicit solvent model is used. More details can be found in this paper: </p> <p>Yunhui Ge, Brandon Kier, Niels H. Andersen and Vincent A. Voelz. <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.7b00132"><em>Computational and experimental evaluation of designed beta-cap hairpins using molecular simulations and kinetic network models.</em></a> J. Chem. Inf. Model., 2017, 57 (7), pp 1609–1620</p>
Dataset for "A QM-CAMD approach to solvent design for optimal reaction rates"
<p>Dataset accompanying "A QM-CAMD approach to solvent design for optimal reaction rates". </p> <p>All Gaussian09 files for Step 2 of the proposed QM-CAMD algorithm</p> <p>Sample GAMS file for Step 4</p> <p>Excel spreadsheet containing a summary of results for all 3 case studies</p>
A green extraction design for enhancing flavonoid compounds from the Ixora javanica flowers using a deep eutectic solvent
<p>In this study, an environmentally friendly extraction method for flavonoid compound from <em>Ixora javanica</em> as a new raw material candidate for herbal medicine and cosmetics, was developed. The objectives of the present work were to provide recommendations for the optimal extraction conditions and to investigate the effects of any extraction parameters on flavonoid yields from the <em>I. javanica</em> flower. The extraction process was performed using deep eutectic solvent (DES) (choline chloride and propylene glycol at molar ratio of 1:1) and ultrasound-assisted extraction (UAE) method. Both single-factor and response surface analyses using three-level and three-factor Box Behnken designs were conducted to obtain the optimum flavonoid concentrations. The results showed that the optimum extraction conditions for total flavonoids featured an extraction time of 40 min, 25% water content in DES, and a solid-to-liquid ratio of 1:25 g/mL. An extract obtained under optimum extraction conditions showed higher total flavonoid yields than an ethanolic extract which was used for comparison. Scanning electron microscope (SEM) images demonstrated that both of the solvents also showed different effects on the outer surface of the <em>I. javanica</em> flower during extraction process. In sum, our work succeeded in determining the optimum conditions for total flavonoids in the <em>I. javanica</em> flower using a green extraction method.</p>
Computer-aided design of optimal environmentally benign solvent-based adhesive products
<p>The files contain all the product design problems implemented in GAMS for this publication. All models were run on a single core of a dual 8 core Intel(R) Xeon(R) CPU E5-2650 machine at 3.52 GHz with 125GB of memory.</p> <p> </p> <p><strong>Abstract</strong></p> <p>In this work, a general systematic methodology for the design of optimal adhesive products with low environmental impact is presented. The proposed approach integrates computer-aided design tools and Generalised Disjunctive Programming to formulate and solve the product design problem. Key design decisions in product design (number of ingredients, identity of compounds and their proportions) are optimised simultaneously. This methodology is applied to the design of solvent-based acrylic adhesives, which are commonly used in construction. First, optimal product formulations are determined with the aim to minimize toxicity. This reveals that that high performance can be achieved by investigating different number of components as well as by optimising all ingredients simultaneously rather than sequentially. The relation between two competing objectives is then explored by obtaining a set of Pareto optimal solutions. This leads to significant trade-offs and large areas of discontinuity driven by discrete changes in the list of optimal product ingredients.</p>
A green extraction design for enhancing flavonoid compounds from the Ixora javanica flowers using a deep eutectic solvent
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Replica exchange molecular dynamics simulation data of designed β-hairpins (implicit solvent, AMBER ff99SB-ildn-nmr)
<p>Raw REMD simulation data (protein only) of designed β-hairpins. AMBER ff99SB-ildn-nmr and implicit solvent model is used. More details can be found in this paper: </p> <p>Yunhui Ge, Brandon Kier, Niels H. Andersen and Vincent A. Voelz. <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.7b00132"><em>Computational and experimental evaluation of designed beta-cap hairpins using molecular simulations and kinetic network models.</em></a> J. Chem. Inf. Model., 2017, 57 (7), pp 1609–1620</p>
A Comprehensive Approach for the Design of Solvent-based Adhesive Products using Generalized Disjunctive Programming
<p>The files contain all the product design problems implemented in GAMS for this publication.</p> <p>All models are solved in GAMS version 24.8.3 and are run on a single core of a dual 6 core Intel Xeon E5-1660 machine at<br> 3.30 GHz.</p>
Computer-aided solvent mixture design for the crystallisation and isolation of mefenamic acid
<p>The files contain the MINLP formulations presented in this publication.</p> <p>The MINLP problems are implemented and solved in GAMS version 28.2.0, using SBB, a local branch-&-bound MINLP solver.</p>
Computer-aided solvent mixture design for the crystallisation and isolation of mefenamic acid
<p>The files contain the MINLP formulations presented in this publication.</p> <p>The MINLP problems are implemented and solved in GAMS version 28.2.0, using SBB, a local branch-&-bound MINLP solver.</p>
The formulation of optimal mixtures with Generalized Disjunctive Programming: A solvent design case study
<p>The files contain all the formulations implemented in GAMS for this publication.</p> <p>All problems are solved in GAMS version 24.2.3 and are run on a single core of a dual 6 core Intel Xeon X5675 machine at 3.07 GHz.</p>
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OpenNeuro
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