Organometallic photochemistry lies at the heart of photochemical energy conversions in applications such as photocatalysis, photovoltaic cells, and luminescent

Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant multiconfigurational...

In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes

For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...

Cells must limit RNA-RNA interactions to avoid irreversible RNA entanglement. Cells may prevent deleterious RNA-RNA interactions by genome organization to avoid complementarity however, RNA viruses ge...

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Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...

Nature Communications - All cells are encapsulated by a membrane of complex lipidic composition, and understanding the roles of different lipids in membrane function is experimentally challenging...

Computational creativity is an emerging branch of artificial intelligence that places computers in the center of the creative process. Broadly, creativity involves a generative step to produce many id...

How it's used at present, and opportunities for the future.

Comprehending water dynamics is crucial in various fields, such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab initio molecular dynamics (AIMD) accurately...

Scientific software development takes far more than good programming abilities and scientific reasoning. Concepts such as version control, continuous integration, packaging, deployment, automatic documentation compiling, licensing, and even file structure are not traditionally taught to scientific programmers. The skill gap leads to inconsistent code quality and difficulty deploying products to the broader audience. Most of the implementation of these skills however can be constructed at project inception. The Cookiecutter for Computational Molecular Sciences generates ready-to-go Python projects that incorporate all of the concepts above from a single command. The final product is then a software project which lets developers focus on the science and minimizes worries about nonscientific and nonprogramming concepts because the best practices, as established by the Molecular Sciences Software Institute, have already been incorporated for them. This is a community driven project with widespread adoption across the computational molecular sciences. The Molecular Sciences Software Institute and Computational Molecular Sciences community also continually contribute and update the Cookiecutter for Computational Molecular Science, ensuring that the project is responsive to community needs and tool updates. All are welcome to suggest changes and contribute to making this the best starting point for Python-based scientific code.

Protein conformational heterogeneity plays an essential role in a myriad of different biological processes. Extensive conformational heterogeneity is especially characteristic of intrinsically disorde...