News

AI predicts material properties using electron-level information without costly quantum mechanical computations
Researchers in Korea have developed an artificial intelligence (AI) technology that predicts molecular properties by learning ...
High-velocity molecular clouds in M83 provide new insight into how galaxies evolve
A new result from the molecular gas survey in the Southern Pinwheel Galaxy M83 using the Atacama Large ...
C&EN2d
Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity
Multiple pharmacophore models were constructed based on the 18 crystal structures of phosphodiesterase 4 (PDE4) in complex with different inhibitors for discovering new potential PDE4 inhibitors.
C&EN3d
Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics | Journal of Chemical Theory and Computation - ACS Publications
In this work, we critically assess the ability of the all-atom enhanced sampling method accelerated molecular dynamics (aMD) to investigate conformational changes in proteins that typically occur on ...
IEEE4d
Primal-Dual Decomposed State Estimation for Multi-Energy Systems Leveraging Variational Bayesian Approximation - IEEE Xplore
This paper proposes a new methodology for the tracking state estimation (SE) of multi-energy systems containing electricity, gas and heat networks. The three networks are modelled via quasi ...