Single-molecule biophysics has transformed our understanding of biology, but also of the
physics of life. More exotic than simple soft matter, biomatter lives far from thermal …

Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

Machine learning (ML) models for molecules and materials commonly rely on a
decomposition of the global target quantity into local, atom-centered contributions. This …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

The quantum chemical cluster approach is a powerful method for investigating enzymatic
reactions. Over the past two decades, a large number of highly diverse systems have been …

Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …

During the past decades, quantum mechanical methods have undergone an amazing
transition from pioneering investigations of experts into a wide range of practical …

Molecular mechanics force fields, which are commonly used in biomolecular modeling and
computer-aided drug design, typically treat nonbonded interactions using a limited library of …

During the second half of the 20th century, following structural biology hallmark works on
DNA and proteins, biochemists shifted their questions from “what does this molecule look …

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …