One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …

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 …

We have demonstrated a prototypical hybrid classical and quantum computational workflow
for the quantification of protein–ligand interactions. The workflow combines the density …

Novel spiroaminodihydropyrroles probing for optimized interactions at the P3 pocket of β-
secretase 1 (BACE1) were designed with the use of free energy perturbation (FEP) …

The continual increase of the aging population worldwide renders Alzheimer's disease (AD)
a global prime concern. Several attempts have been focused on understanding the intricate …

Inhibition of β-site amyloid–β-protein precursor cleaving enzyme 1 (BACE1) represents a
promising approach for the treatment of Alzheimer's disease (AD). However, the …

Despite being involved in several human diseases, metalloenzymes are targeted by a small
percentage of FDA-approved drugs. Development of novel and efficient inhibitors is …

In this study, an ab initio fragment molecular orbital (FMO) methodology was developed to
evaluate the solvent effects on electrostatic interactions, which make a significant …

Recent literature has both suggested and questioned MTH1 as a novel cancer target. BAY-
707 was just published as a target validation small molecule probe for assessing the effects …

By use of iterative design aided by predictive models for target affinity, brain permeability,
and hERG activity, novel and diverse compounds based on cyclic amidine and guanidine …