OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It
allows users to easily add new features, including forces with novel functional forms, new …

OpenMM is a software toolkit for performing molecular simulations on a range of high
performance computing architectures. It is based on a layered architecture: the lower layers …

… in order to obtain a reference one-particle density matrix, P ref . Relative to full SCF, this
offers a cost reduction of (N/P) 3 where N is the target basis rank and P is the rank of the 6-31+G(…

… the total force on each atom: for p blocks, p gathers will be required to sum the contribution
… of boards, a value of p equal to four was found to be optimal. For larger values of p, while the …

Deep learning has already achieved remarkable results in many fields. Now it’s making
waves throughout the sciences broadly and the life sciences in particular. This practical book …

Kidney failure is frequently observed during and after COVID-19, but it remains elusive whether
this is a direct effect of the virus. Here, we report that SARS-CoV-2 directly infects kidney …

Further progress in the development of polymer gel dosimetry using MRI is reported, together
with examples of its application to verify treatment plans for stereotactic radiosurgery and …

We report the iAMOEBA (“inexpensive AMOEBA”) classical polarizable water model. The
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which the …

Background Drosophila melanogaster females have two X chromosomes and two
autosome sets (XX;AA), while males have a single X chromosome and two autosome sets (X;AA). …

A critical question in Alzheimer's disease (AD) research is the cause of memory loss that leads
to dementia. The amyloid precursor protein + presenilin-1 (APP+PS1) transgenic mouse …