Goto H. – TechConnect Briefs

Theoretical Studies on Relative Stabilities of C70 Fullerene Dimers

Zhao X., Slanina Z., Goto H., Toyohashi University of Technology, JP

Five stable C70 fullerene dimers with [2+2] bridges between hexagon-hexagon bonds, which are experimentally characterized very recently, have been investigated by several semi-empirical approaches and ab initio Hartree-Fock self-consistent field calculation and hybrid density functional [...]

Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes: C94 IPR Set

Zhao X., Slanina Z., Goto H., Osawa E., Toyohashi University of Technology, JP

The complete set of 134 isolated-pentagon-rule (IPR) isomers of C94 has been studied by the SAM1, PM3, AM1, and MNDO quantum-chemical methods, MM3 force field method, ab initio HF/4-31G SCF calculation and density functional theory [...]

CONFLEX: Conformational Behaviors of Polypeptides as Predicted by a Conformational Space Search

Goto H., Takahashi T., Takata Y., Ohta K., Nagashima U., Toyohashi University of Technology, JP

The elucidation of the stable conformations and the folding process of proteins is one of the most fundamental and challenging goals in life science. While some of the most common secondary structures (e.g., a few [...]