We present the methodology and applications of multicomponent molecular orbital
(MC_MO) method, which can take into account of the quantum effect of light particles, such …

Chemical simulation is a key application area that can leverage the power of quantum
computers. A chemical simulator that implements a grid-based first quantization method has …

The balance between cost-effective and sufficiently accurate methods represents the
proverbial “promised land” for quantum chemistry calculations. The burden thus falls upon …

We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-
theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large …

Many naturally occurring sweet-tasting proteins have been isolated and are largely
expected to be available as a replacement for natural sugars and artificial sweeteners in the …

We have performed the molecular dynamics (MD) and the fragment molecular orbital (FMO)
calculations on the complexes of Burkholderia cepacia lipase (BCL) with alcohol esters …

With the advancement of quantum chemical calculation technology and the development of
massively parallel computers, canonical molecular orbital (CMO) calculations of …

This article reports the proton tautomerization effects of distal histidine residues in
carbonmonoxy myoglobin according to the density functional calculations of the whole …

The explosive outbreak of COVID-19, which is an infectious disease caused by the SARS-
CoV-2 virus, is still disrupting the world. The binding of spike proteins that cover the virus …

抄録 インスリンアナログは, 血糖コントロールの改善を図るために開発されたが,
インスリン様成長因子-1 受容体 (IGF-1R) への親和性が高いため, 潜在的な発ガン性に関する懸念 …