Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

Proteins interact with numerous water molecules to perform their physiological functions in
biological organisms. Most water molecules act as solvent media; hence, their roles may be …

FoldX is an empirical force field that was developed for the rapid evaluation of the effect of
mutations on the stability, folding and dynamics of proteins and nucleic acids. The core …

We have developed a computer algorithm, FOLDEF (for FOLD-X energy function), to provide
a fast and quantitative estimation of the importance of the interactions contributing to the …

The empirical force field Fold-X was developed previously to allow rapid free energy
calculations in proteins. Here, we present an enhanced version of the force field allowing …

The structure of liquid water and its interaction with biological molecules is a very active area
of experimental and theoretical research. The chemically complex surfaces of protein …

The techniques of laser-induced fluorescence (LIF), resonant two-photon ionization
spectroscopy (R2PI), UV− UV hole-burning spectroscopy, fluorescence-dip infrared …

AL amyloidosis is caused by deposition in target tissue of amyloid fibrils constituted by
monoclonal immunoglobulin light chains. The amyloidogenic plasma cells derive from a …

Phenylketonuria (PKU) is a genetic disease caused by mutations in human phenylalanine
hydroxylase (PAH). Most missense mutations result in misfolding of PAH, increased protein …

Protein–water interactions are key to biological function. They have an underlying dynamic
component that pervades the functional roles associated both with particular systems and …