The Journal of chemical physics
Apr 21, 2022
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and env...
The Journal of chemical physics
Apr 14, 2022
In a neuron network, synapses update individually using local information, allowing for entirely decentralized learning. In contrast, elements in an artificial neural network are typically updated simultaneously using a central processor. Here, we in...
The Journal of chemical physics
Apr 7, 2022
Understanding the excited state properties of molecules provides insight into how they interact with light. These interactions can be exploited to design compounds for photochemical applications, including enhanced spectral conversion of light to inc...
The Journal of chemical physics
Mar 28, 2022
The availability of large, high-quality datasets is crucial for artificial intelligence design and discovery in chemistry. Despite the essential roles of solvents in chemistry, the rapid computational dataset generation of solution-phase molecular pr...
The Journal of chemical physics
Jan 14, 2022
Hydrophobic interactions drive numerous biological and synthetic processes. The materials used in these processes often possess chemically heterogeneous surfaces that are characterized by diverse chemical groups positioned in close proximity at the n...
The Journal of chemical physics
Dec 7, 2021
Recent advances in deep learning frameworks have established valuable tools for analyzing the long-timescale behavior of complex systems, such as proteins. In particular, the inclusion of physical constraints, e.g., time-reversibility, was a crucial ...
The Journal of chemical physics
Sep 21, 2021
Biomacromolecules manifest dynamic conformational fluctuation and involve mutual interconversion among metastable states. A robust mapping of their conformational landscape often requires the low-dimensional projection of the conformational ensemble ...
The Journal of chemical physics
Jul 28, 2021
Understanding the permeation of biomolecules through cellular membranes is critical for many biotechnological applications, including targeted drug delivery, pathogen detection, and the development of new antibiotics. To this end, computer simulation...
The Journal of chemical physics
Jan 28, 2021
DNA molecules can electrophoretically be driven through a nanoscale opening in a material, giving rise to rich and measurable ionic current blockades. In this work, we train machine learning models on experimental ionic blockade data from DNA nucleot...
The Journal of chemical physics
Dec 21, 2020
Artificial intelligence (AI)-based approaches have had indubitable impact across the sciences through the ability to extract relevant information from raw data. Recently, AI has also found use in enhancing the efficiency of molecular simulations, whe...