Mass spectrometry (MS) has become one of the key technologies of structural biology. In this
review, the contributions of chemical cross-linking combined with mass spectrometry (XL …

The cyclodextrin (CD)-based supramolecular nanomedicines have attracted growing
interest because of their superior characteristics, including desirable biocompatibility, low …

We present an updated and integrated version of our widely used protein–protein docking
and binding affinity benchmarks. The benchmarks consist of non-redundant, high-quality …

Advances in a scientific discipline are often measured by small, incremental steps. In this
review, we report on two intertwined disciplines in the protein structure prediction field …

Proteolysis-targeting chimeras (PROTACs), which induce degradation by recruitment of an
E3 ligase to a target protein, are gaining much interest as a new pharmacological modality …

Interactions between proteins are orchestrated in a precise and time-dependent manner,
underlying cellular function. The binding affinity, defined as the strength of these …

Computational docking is the prediction or modeling of the three-dimensional structure of a
biomolecular complex, starting from the structures of the individual molecules in their free …

Crystallography supplies unparalleled detail on structural information critical for mechanistic
analyses; however, it is restricted to describing low energy conformations of …

Structure-based and physics-based coarse-grained molecular force fields have become
attractive approaches to gain mechanistic insight into the function of large biomolecular …

Abstract Structure-based virtual screening is a key, routine computational method in
computer-aided drug design. Such screening can be used to identify potentially highly active …