Jinzhe Zeng

TL;DR: DP-GEN as mentioned in this paper is an open-source software platform that implements the recently proposed "on-the-fly" learning procedure (Zhang et al. 2019) and is capable of generating uniformly accurate deep learning based potential energy models in a way that minimizes human intervention and the computational cost for data generation and model training.

TL;DR: An ingenious inorganic-organic hybrid tongue-mimic sensor array is unveiled for noninvasive pattern recognition of thiols in biofluids in a TRL-RET-reversed "turn on" format toward healthcare monitoring.

TL;DR: The algorithms in this study can be used to explore and discovery reaction mechanisms of many complex reaction systems, such as combustion, synthesis, and heterogeneous catalysis without any predefined reaction coordinates and elementary reaction steps.

TL;DR: In this work, molecular dynamics simulations and binding free energy calculations were combined to investigate the binding modes of seven selected compounds to PI4KIIIα and PI4kIIIβ and indicate that the selectivity of these compounds is mainly due to the structural difference of the binding pockets.

TL;DR: In this paper , a deep potential range correction (DPRc) model was proposed for combined quantum mechanical/molecular mechanical (QM/MM) simulations of reactions in the condensed phase.