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

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

Fragment Molecular Orbital Method: Application to Protein-Ligand Binding

Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand bind...

Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method

The reliable and precise evaluation of receptor-ligand interactions and pair-interaction energy is an essential element of rational drug design. While quantum mechanical (QM) methods have been a promising means by which to achieve this, traditional QM is not applicable for large biological systems due to its high computational cost. Here, the fragment molecular orbital (FMO) method has been use...

Electron Paramagnetic Resonance Studies of the Effects of π-donor Ligand and B18N18 Nanoring Field on Energy Gaps

To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic ...

Electron Paramagnetic Resonance Studies of the Effects of π-donor Ligand and B18N18 Nanoring Field on Energy Gaps

To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic ...