(IN BRIEF) At Heidelberg University, an interdisciplinary research project titled “Quantum Chemistry without Orbitals” is underway, funded by over 745,000 euros ... This breakthrough could enable the ...

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/jacs.5c02629. Animation of IBO transformation of Φ 1 (MP4) Animation of ...

By adjusting support size and composition, they were able to precisely tune the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels of the supports.

This is a repository where you can find a Jupyter notebook scripts for running Molecular Dynamics (MD) simulations using OpenMM engine and AMBER and CHARMM force fields files on Google Colab. This ...

This contrast is based on a simple kinetic challenge: the energy temporarily stored in an electronically excited state is very quickly converted into molecular vibrations and heat if no measures are ...

Amber is a collection of programs that implement biomolecular simulations at the atomic level, primarily through molecular dynamics. This collection of repositories is an adjunct to the main Amber ...

The Department of Cell and Molecular Biology at Karolinska Institutet is a nationally leading academic research center of high international standard where science comes first and foremost. CMB ...

Molecular Cancer Therapeutics publishes articles on the discovery and preclinical development of novel therapeutic agents for oncology, preclinical studies of approved therapeutics, mechanisms of drug ...