We present a comprehensive study investigating the potential gain in accuracy for
calculating absolute solvation free energies (ASFE) using a neural network potential to …

Accurate yet efficient computational models of solvent environment are central for most
calculations that rely on atomistic modeling, such as prediction of protein–ligand binding …

Compounds containing halogens can form halogen bonds (XBs) with biological targets such
as proteins and membranes due to their anisotropic electrostatic potential. To accurately …

Molecular dynamics methodologies comprise a vital research tool for structural biology.
Molecular dynamics has benefited from technological advances in computing, such as …

We introduce a class of partial atomic charge assignment method that provides ab initio
quality description of the electrostatics of bioorganic molecules. The method uses a set of …

Experimental solvation free energies are nowadays commonly included as target properties
in the validation of condensed-phase force fields, sometimes even in their calibration. In a …

Fluorination can dramatically improve the thermal and proteolytic stability of proteins and
their enzymatic activity. Key to the impact of fluorination on protein properties is the …

Alchemical free energy simulations are amongst the most accurate techniques for the
computation of the free energy changes associated with noncovalent protein–ligand …

Fast and accurate calculation of solvation free energies is central to many applications, such
as rational drug design. In this study, we present a grid-based molecular surface …

The accurate prediction of membrane-insertion probability for arbitrary protein sequences is
a critical challenge to identifying membrane proteins and determining their folded structures …