Large-Scale Electronic-State Calculations of Influenza Viral Proteins with Fragment Molecular Orbital Method and Applications to Mutation Prediction Project Representative

Analysis of Mutation Mechanisms of Influenza Virus Based on the Fragment Molecular Orbital Method

On the basis of the fragment molecular orbital (FMO) method, we performed the FMO-MP2 and FMO-MP3 electronic-state calculations on the Earth Simulator (ES2) for a protein complex consisting of HA (hemagglutinin) trimer and two Fab fragments and a complex of NA (neuraminidase) and oseltamivir inhibitor of influenza virus. The FMO-MP2/6-31G jobs were completed in 0.8 hours for the HA monomer and ...

Efficient and accurate fragmentation methods.

Conspectus Three novel fragmentation methods that are available in the electronic structure program GAMESS (general atomic and molecular electronic structure system) are discussed in this Account. The fragment molecular orbital (FMO) method can be combined with any electronic structure method to perform accurate calculations on large molecular species with no reliance on capping atoms or empiri...

Large-Scale Electronic-State Calculations of Protein- Ligand Systems for Drug Design with Fragment Molecular Orbital Method

Molecular and Phylogenetic Analysis and Protein Structural modeling of NS Gene of Human Influenza A Virus Subtype H1N1 Circulating in Iran 2015 & 2017

Abstract Background:   The NS (non-structural) genomic segment of influenza A virus expresses two proteins (NS1 and NS2) which are responsible for the virulence and pathogenicity of virus. In this study we investigate the characterization and variability of the NS gene recovered from H1N1 influenza viruses isolated from Iranian patients during the 2017 seasonal outbreak  and from high...

Quantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...