R package for Multivariate Data Analysis

mdatools is an R package for preprocessing, exploring and analysis of multivariate data. The package provides methods mostly common for Chemometrics. It was created for an introductory PhD course on Chemometrics given at Section of Chemical Engineering, Aalborg University

Data for: Study of Geothermal Brine Reinjection by help of Microcalorimetry and Core Flooding Experiments

The content of the dataset is. 1. Data from the effluents of the core flooding experiments measured by help of ICP 2. Data from isothermal titration calorimetr

CCDC 299162: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

Speed dating for enzymes! Finding the perfect phosphopantetheinyl transferase partner for your polyketide synthase

Abstract The biosynthetic pathways for the fungal polyketides bikaverin and bostrycoidin, from Fusarium verticillioides and Fusarium solani respectively, were reconstructed and heterologously expressed in S. cerevisiae alongside seven different phosphopantetheinyl transferases (PPTases) from a variety of origins spanning bacterial, yeast and fungal origins. In order to gauge the efficiency of the interaction between the ACP-domains of the polyketide synthases (PKS) and PPTases, each were co-expressed individually and the resulting production of target polyketides were determined after 48 h of growth. In co-expression with both biosynthetic pathways, the PPTase from Fusarium verticillioides (FvPPT1) proved most efficient at producing both bikaverin and bostrycoidin, at 1.4 mg/L and 5.9 mg/L respectively. Furthermore, the remaining PPTases showed the ability to interact with both PKS’s, except for a single PKS-PPTase combination. The results indicate that it is possible to boost the production of a target polyketide, simply by utilizing a more optimal PPTase partner, instead of the commonly used PPTases; NpgA, Gsp and Sfp, from Aspergillus nidulans, Brevibacillus brevis and Bacillus subtilis respectively

Speed dating for enzymes! Finding the perfect phosphopantetheinyl transferase partner for your polyketide synthase

Abstract The biosynthetic pathways for the fungal polyketides bikaverin and bostrycoidin, from Fusarium verticillioides and Fusarium solani respectively, were reconstructed and heterologously expressed in S. cerevisiae alongside seven different phosphopantetheinyl transferases (PPTases) from a variety of origins spanning bacterial, yeast and fungal origins. In order to gauge the efficiency of the interaction between the ACP-domains of the polyketide synthases (PKS) and PPTases, each were co-expressed individually and the resulting production of target polyketides were determined after 48 h of growth. In co-expression with both biosynthetic pathways, the PPTase from Fusarium verticillioides (FvPPT1) proved most efficient at producing both bikaverin and bostrycoidin, at 1.4 mg/L and 5.9 mg/L respectively. Furthermore, the remaining PPTases showed the ability to interact with both PKS’s, except for a single PKS-PPTase combination. The results indicate that it is possible to boost the production of a target polyketide, simply by utilizing a more optimal PPTase partner, instead of the commonly used PPTases; NpgA, Gsp and Sfp, from Aspergillus nidulans, Brevibacillus brevis and Bacillus subtilis respectively

Dataset for the tutorial: "Response properties of embedded molecules through the polarizable embedding model"

Dataset for the tutorial "Response properties of embedded molecules through the polarizable embedding model". The abstract is the following: "The polarizable embedding (PE) model is a fragment-based quantum–classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into the practical use of the PE model. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to consider in order to obtain trustworthy results in an efficient manner. To lower the threshold for new users wanting to explore the use of the PE model, we describe and discuss important aspects related to its practical use. This includes directions on how to generate input files and how to run a calculation." The dataset contains files that can be used in direct connection with the tutorial (getting-started.zip), and an additional set of files that can be used for further exploration (peqm-inputs.zip)

Data for: SnO2/Mg combination electron selective layer for Si heterojunction solar cells

they are the origin J-V curv

Additional file 1 of Speed dating for enzymes! Finding the perfect phosphopantetheinyl transferase partner for your polyketide synthase

Additional file 1: Table S1. This table contains the primer sequences of both the primers used for gene-amplification and the primer used for initial sanger-sequencing in fragments of around 700 bp, containing at least 50 bp overlap between each fragment. Table S2. This table contains the different plasmids utilized in the project, both the native plasmids used as expression vectors, but also plasmids purchased containing the synthetically derived codon optimized genes. Figure S1. Phylogenetic tree of the PPTases used in the present study (bold) together with 22 additional published PPTases. Bootstrap values (> 70%) from 1000 replications are indicated at the respective nodes. Figure S2. Predicted structure of sfp/ACP interaction with the CoA and Mg2+ ion highlighted by arrows. Figure S3. Production levels of bikaverin and bostrycoidin in the individual strains (relative to OD at 48 h) in the supernatant and pellets. The mean of the supernatant from BY4743::FvPPT1 was set to 100 for both compounds

MOESM6 of A new vector system for targeted integration and overexpression of genes in the crop pathogen Fusarium solani

Additional file 6. F. solani OE::fsr6 mutant validation by PCR and TubeSeq sequencing

MOESM2 of A new vector system for targeted integration and overexpression of genes in the crop pathogen Fusarium solani

Additional file 2. fsr6 nucleotide sequence