Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

The partitioning of the energy in ab initio quantum mechanical calculations into its chemical
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …

This chapter presents an overview of the current status of studies on the structural and
molecular biology of the retinoid X receptor subtypes α, β, and γ (RXRs, NR2B1–3), their …

The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …

Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …

We performed fragment molecular orbital (FMO) calculations to examine the molecular
interactions between the prion protein (PrP) and GN8, which is a potential curative agent for …

The resolution of the identity second-order Møller–Plesset perturbation theory (RI-MP2) was
introduced into the fragment molecular orbital (FMO) method, where the program of the RI …

Nuclear receptors (NRs) are ligand dependent transcriptional factors and play a key role in
reproduction, development, and homeostasis of organism. NRs are potential targets for …

To improve the accuracy of the fragment molecular orbital method (FMO), we introduce a
new fragmentation scheme based on using frozen orbitals to describe fractioned bonds. By …

We develop an inter-fragment interaction energy (IFIE) analysis based on the three-and four-
body corrected fragment molecular orbital (FMO3 and FMO4) method to evaluate the …