The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA ... This is because the solute dielectric constant is set to 1 (vaccum) due to the explicit consideration of polarization in QM/MM ...

You can create a release to package software, along with release notes and links to binary files, for other people to use. Learn more about releases in our docs.

This project has not set up a SECURITY.md file yet.

Restricted Boltzmann Machine (RBM) is an energy-based, undirected graphical model. It is commonly used for unsupervised and supervised machine learning. Typically, RBM is trained using contrastive ...

Here, we use a synthetic amphiphile to modulate the membrane mechanical properties of cell-derived vesicles and probe channel activation. Using precise membrane mechanical characterization approaches ...

Here we explore peptide inhibitors of Cdc20, a substrate-recognition subunit and activator of the E3 ubiquitin ligase the anaphase promoting complex/cyclosome (APC/C) that is essential in mitosis and ...

Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K. Institute for Theoretical Physics, Department of Physics, Utrecht University, Utrecht, CC 3584, ...

It is one of the most important laws of nature that we know: The famous second law of thermodynamics says that the world gets more and more disordered when random chance is at play. Or, to put it ...