Based on the experimental data of gas chromatography-mass spectrometry, an improved artificial neural network was first established to predict the migration of 2-ethylhexyl phthalate (DEHP) plasticizer from poly(vinylidene chloride) (PVDC) into food ...
There is currently no effective treatment for acute myeloid leukemia, and surgery is also ineffective as an important treatment for most tumors. Rapidly developing artificial intelligence technology can be applied to different aspects of drug develop...
Current opinion in structural biology
Jan 20, 2020
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex biophysical systems...
Journal of chemical theory and computation
Jan 16, 2020
Over the past several decades, atomistic simulations of biomolecules, whether carried out using molecular dynamics or Monte Carlo techniques, have provided detailed insights into their function. Comparing the results of such simulations for a few clo...
Advances in protein chemistry and structural biology
Dec 18, 2019
Structure based drug designing is an important endeavor in the field of structural bioinformatics. Previously the entire process was dependent on the wet-lab experiments to build libraries of ligand molecules. And the molecules used to be tested to d...
Progress in molecular biology and translational science
Dec 6, 2019
Formation of G protein-coupled receptors (GPCRs) dimers and higher order oligomers represents a key mechanism in pleiotropic signaling, yet how individual protomers function within oligomers remains poorly understood. For the Class A/rhodopsin subfam...
Journal of chemical theory and computation
Nov 25, 2019
Sirtuin 5 is a class III histone deacetylase that, unlike its classification, mainly catalyzes desuccinylation and demanoylation reactions. It is an interesting drug target that we use here to test new ideas for calculating reaction pathways of large...
Classification of the biological activities of chemical substances is important for developing new medicines efficiently. Various machine learning methods are often employed to screen large libraries of compounds and predict the activities of new sub...
Journal of chemical theory and computation
Oct 7, 2019
Phase separation in mixed lipid systems has been extensively studied both experimentally and theoretically because of its biological importance. A detailed description of such complex systems undoubtedly requires novel mathematical frameworks that ar...
Journal of chemical information and modeling
Sep 27, 2019
We present a machine learning approach to automated force field development in dissipative particle dynamics (DPD). The approach employs Bayesian optimization to parametrize a DPD force field against experimentally determined partition coefficients. ...