Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

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 …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure
“overcorrects” supramolecular interaction energies for the effects of basis-set superposition …

In this work, we report the benchmark binding energies of the seven complexes within the L7
data set, six host–guest complexes from the S12L data set, a C60 dimer, the DNA–ellipticine …

We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent
interactions. These methods combine an efficient, iterative, monomer-based approach to …

Quantum-chemical fragmentation methods offer an attractive approach for the accurate
calculation of protein–ligand interaction energies. While the molecular fractionation with …

Conspectus Quantum mechanics (QM) has revolutionized our understanding of the structure
and reactivity of small molecular systems. Given the tremendous impact of QM in this …

We demonstrate the importance of properly accounting for London dispersion and basis-set-
superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors …

Recently, it was found that paracetamol can extend the therapeutic window of l-DOPA
treatment for Parkinson's disease [Golding (2019) BJPharm, 4 (2), Article 619]. It has been …