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We have developed a density functional (DF) program, ProteinDF, for all-electron calculation on proteins [1]. In order to overcome difficulties of a convergence problem in large-scale molecules, we have already proposed new localized orbital (LO), which named Quasi-Canonical LO (QCLO) [2]. In this study, improved convergence process which focused on the secondary structure such as hydrogen bonds and...
We have developed the quantum chemical calculation system for proteins based on the density functional method program ProteinDF. This system is composed of five subsystems: "Automatic computations", "Geometry optimization and ab initio molecular dynamics (MD) calculation (Quantum dynamics)", "Calculations on very large-sized proteins", "Database of protein wavefunctions",...
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