Journal of chemical information and modeling
Aug 19, 2019
Reaction databases provide a great deal of useful information to assist planning of experiments but do not provide any interpretation or chemical concepts to accompany this information. In this work, reactions are labeled with experimental conditions...
Predicting the three-dimensional structure of proteins is a long-standing challenge of computational biology, as the structure (or lack of a rigid structure) is well known to determine a protein's function. Predicting relative solvent accessibility (...
A strategy for determining a suitable solvent gradient in silico in preparative peptide separations is presented. The strategy utilizes a machine-learning-based method, called ELUDE, for peptide retention time predictions based on the amino acid sequ...
Journal of chemical information and modeling
Mar 18, 2019
A featurization algorithm based on functional class fingerprints has been implemented within the DeepChem machine learning framework. It is based on descriptors more appropriate for solvation, taking into account intermolecular properties, and has be...
For exploration of chemical and biological systems, the combined quantum mechanics and molecular mechanics (QM/MM) and machine learning (ML) models have been developed recently to achieve high accuracy and efficiency for molecular dynamics (MD) simul...
Journal of pharmaceutical and biomedical analysis
Dec 30, 2018
Alkyl sulfonate esters have been widely concerned as genotoxic impurities (GTIs). A gas chromatography triple-quadrupole mass spectrometry (GC-MS/MS) method has been developed for trace determination of 9 commonly encountered sulfonate esters in drug...
Journal of pharmaceutical and biomedical analysis
Dec 20, 2018
In the face of the many shortcomings of conventional organic solvents in the age of green chemistry, deep eutectic solvents (DESs) appear under the spotlight of natural product extraction because of its outstanding advantages. In this study, the extr...
Recently enzymatic catalysts have replaced organic and organometallic catalysts in the synthesis of bio-resorbable polymers. Enzymatic polymerization is considered as an alternative to conventional polymerization as they are less toxic, environmental...
The feasibility of generating a lipid-containing algal-bacterial polyculture biomass in municipal primary wastewater and enhancing biomethanation of lipid-extracted algal residues (LEA) through hydrothermal pretreatment and co-digestion with sewage s...
Predicting protein structure from sequence alone is challenging. Thus, the majority of methods for protein structure prediction rely on evolutionary information from multiple sequence alignments. In previous work we showed that Long Short-Term Bidire...
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