Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University, Indonesia
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@article{JKSA17420, author = {Ade Rahmani and Tri Windarti and Parsaoran Siahaan}, title = {Studi Interaksi antara Segmen Dimer Kitin dengan Molekul Kalsium Fosfat Menggunakan Metode ab Initio}, journal = {Jurnal Kimia Sains dan Aplikasi}, volume = {14}, number = {2}, year = {2011}, keywords = {kimia kuantum; kitin; kalsium fosfat}, abstract = {Chitin adalah polisakarida alami potensial yang digunakan sebagai adsorben. Salah satu contohnya adalah penggunaan kitin sebagai adsorben dalam pembuatan komposit kitin-kalsium fosfat. Penelitian ini merupakan penelitian teoritis dengan metode kimia kuantum ab initio pada tingkat teori dan himpunan dasar HF/6-31G(d,p) untuk memprediksi struktur dan interaksi yang terjadi dalam pembentukan kitin-kalsium fosfat. Hasil perhitungan menunjukkan interaksi antara kitin dimer dan kalsium fosfat. Energi interaksi antara kitin dimer dengan Ca + adalah -359,837 kJ/mol pada jarak 2,25 Å. Interaksi PO 4 3- dengan kitin dimer memiliki energi -274,770 kJ/mol pada jarak 3,20 Å. Interaksi CaPO 4 - dengan kitin dimer memiliki energi -64,058 kJ/mol pada jarak 2,50 Å. Untuk konfigurasi (kitin dimer... CaPO 4 - )II dan konfigurasi (kitin dimer... CaPO 4 - )II sebesar -21.475 kJ/mol pada jarak 3,85 Å. Energi interaksi antara kitin dimer dan Ca 3 (PO 4 ) 2 adalah -284.123 kJ/mol pada jarak 2,55 Å. Dan interaksi antara kitin dimer dengan (Ca 5 (PO 4 ) 3 OH) adalah -105,200 kJ/mol pada jarak 2,50 Å.}, issn = {2597-9914}, pages = {43--47} doi = {10.14710/jksa.14.2.43-47}, url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/17420} }
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Ab-initio computational study of noncovalent interaction between peptide and alkaline metal ions on HF/6-31 G** level
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