Searching for new high temperature superconductors has long been a key research issue. Fe-based superconductors attract researchers' attention due to their high transition temperature, strong irreversibility field, and excellent crystallographic symm...
This paper evaluates the aggregation behavior of a potential drug and gene delivery system that combines branched polyethyleneimine (PEI), a positively-charged polyelectrolyte, and elastin-like polypeptide (ELP), a recombinant polymer that exhibits l...
Journal of molecular graphics & modelling
Jan 29, 2021
A priori knowledge of physicochemical properties such as melting and boiling could expedite materials discovery. However, theoretical modeling from first principles poses a challenge for efficient virtual screening of potential candidates. As an alte...
There has been much recent interest in machine learning (ML) and molecular quantitative structure property relationships (QSPR). The present research evaluated modern ML-based methods implemented in commercial software (COSMOquick and Molecular Model...
Journal of chemical information and modeling
Nov 22, 2019
Polyhydroxyalkanoate-based polymers-being ecofriendly, biosynthesizable, and economically viable and possessing a broad range of tunable properties-are currently being actively pursued as promising alternatives for petroleum-based plastics. The vast ...
Journal of chemical information and modeling
Feb 25, 2019
Accurately predicting changes in protein stability due to mutations is important for protein engineering and for understanding the functional consequences of missense mutations in proteins. We have developed DeepDDG, a neural network-based method, fo...
Diagnostic microbiology and infectious disease
Dec 30, 2018
Pyrazinamide (PZA) is a key antibiotic for the treatment of drug susceptible tuberculosis. PZA-resistance is mainly mediated by mutations in the pncA gene; however the current gold standard is a phenotypic drug susceptibility test requiring a well-ad...
Journal of chemical information and modeling
Jul 25, 2017
The task of learning an expressive molecular representation is central to developing quantitative structure-activity and property relationships. Traditional approaches rely on group additivity rules, empirical measurements or parameters, or generatio...
Journal of chemical information and modeling
Jan 9, 2017
There are little available toxicity data on the vast majority of chemicals in commerce. High-throughput screening (HTS) studies, such as those being carried out by the U.S. Environmental Protection Agency (EPA) ToxCast program in partnership with the...
INTRODUCTION: High Resolution Melting (HRM) following PCR has been used to identify DNA genotypes. Fluorescent dyes bounded to double strand DNA lose their fluorescence with increasing temperature, yielding different signatures for different genotype...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.