The benzene moiety is the most prevalent ring system in marketed drugs, underscoring its
historic popularity in drug design either as a pharmacophore or as a scaffold that projects …

Alzheimer's disease (AD) is an irreversible, progressive neurodegenerative brain disorder
with no current cure. One of the important therapeutic approaches of AD is the inhibition of β …

Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further
extends its coverage of medicinally relevant chemical space by addressing limitations in …

The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …

Recently, there has been an increasing use of the cyclopropyl ring in drug development to
transition drug candidates from the preclinical to clinical stage. Important features of the …

In the hit identification stage of drug discovery, a diverse chemical space needs to be
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …

Designing tight-binding ligands is a primary objective of small-molecule drug discovery.
Over the past few decades, free-energy calculations have benefited from improved force …

Ligand binding affinity calculations based on molecular dynamics (MD) simulations and non-
physical (alchemical) thermodynamic cycles have shown great promise for structure-based …

Free-energy calculations have seen increased usage in structure-based drug design.
Despite the rising interest, automation of the complex calculations and subsequent analysis …

The β‐site APP cleaving enzymes 1 and 2 (BACE 1 and BACE 2) were initially identified as
transmembrane aspartyl proteases cleaving the amyloid precursor protein (APP). BACE 1 is …