Security professionals have spent two decades defending against human attackers who use automation as a force multiplier. That model is obsolete. The adversary now fielding against every ...

Mineral dissolution is central to weathering, reactive flow and transport, ore processing, and more. Interpreting observed rates in terms of a molecular scale dissolution mechanism often requires ...

PLAID is a multimodal generative model that can generate protein sequence and all-atom structure based on conditional function and taxonomic prompts. Please see our ...

Conformational dynamics are likely critical to the activity of many multi-step enzymes. However, it is challenging to map the small-amplitude (sub-angstrom) and fast (nanosecond) dynamics that may ...

We report an educational tool for the upper level undergraduate quantum chemistry or quantum physics course that uses a symbolic approach via the PySyComp Python library. The tool covers both ...

Lipids, the structural part of membranes, play important roles in biological functions. However, our understanding of their implication in key cellular processes such as cell division and ...

In silico assessment of protein receptor interactions with small ligands is now part of the standard pipeline for drug discovery, and numerous tools and protocols have been developed for this purpose.

MAINMAST algorithm (http://kiharalab.org/mainmast/) was used in DeepMM under GNU General Public License version 3. Python (https://www.python.org) (ver. 3.7) SPIDER2 ...