Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …

In contrast to ordinary polymers, the vast majority of biological macromolecules adopt highly
ordered three-dimensional structures that define their functions. The key to folding of a …

Many proteins can be partially or completely disordered under physiological conditions.
Structural characterization of these disordered states using experimental methods can be …

Molecular force fields have been approaching a generational transition over the past several
years, moving away from well-established and well-tuned, but intrinsically limited, fixed point …

Over the past decades, molecular dynamics (MD) simulations of biomolecules have become
a mainstream biophysics technique. As the length and time scales amenable to the MD …

Protein surface hydration is fundamental to its structural stability and flexibility, and water−
protein fluctuations are essential to biological function. Here, we report a systematic global …

An accurate representation of solute–water interactions is necessary for molecular dynamics
simulations of biomolecules that reside in aqueous environments. Modern force fields and …

Here we present both subnanometer imaging of three-dimensional (3D) hydration structures
using atomic force microscopy (AFM) and molecular dynamics simulations of the calcite …

In this work, we combine atomistic molecular dynamics simulations with theoretical
vibrational spectroscopy to study the properties of water confined inside bis (2-ethylhexyl) …

Advanced potential energy surfaces are defined as theoretical models that explicitly include
many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm …