نتایج جستجو برای: hyperchem
تعداد نتایج: 151 فیلتر نتایج به سال:
For the first time, the partition coefficients of the ionized forms of several opioids, amphetamine-like drugs, and their metabolites were determined by studying their ionic transfer process across the bare interface water/organic solvent. The ionic partition coefficients of the monocationic forms of 12 compounds--heroin, 6-monoacetylmorphine (6-MAM), morphine, acetylcodeine, codeine, dihydroco...
در این پایان نامه به بررسی تئوری تأثیر عاملدار کردن کربن نانوتیوب ها در اتصال به نوکلئوتیدهای رشته ی dna با استفاده از روش محاسباتی hf توابع پایه sto-3g پرداخته شده است. رسم ساختارها با استفاده از نرم افزارهای hyperchem و chem3dو بهینه کردن ساختارها و اتصالات با استفاده از نرم افزارهای گوس ویو و گوسین صورت پذیرفته است
The kernel energy method (KEM) is applied to the vesicular stomatitis virus (VSV) nucleoprotein (PDB ID code 2QVJ). The calculations employ atomic coordinates from the crystal structure at 2.8-A resolution, except for the hydrogen atoms, whose positions were modeled by using the computer program HYPERCHEM. The calculated KEM ab initio limited basis Hartree-Fock energy for the full 33,175 atom m...
Indole-3-carbinol (I3C) is a plant compound derived from glucosinolates, found in cruciferous vegetables. Researchers have indicated that I3C shows great promise as a cancer preventative and hormone-balancing agent. HyperChem 7.5 software was used for quantum mechanical calculations. The geometry optimization was carried out using Ab Initio method. QSAR parameters were generated with semi empir...
Hydroxyapatite, the major component of bone, demonstrates significant reactivity with metals. Knowledge of spatial structure and energy data of the molecule helps understand the binding of metals by hydroxyapatite and elucidate the chemical and physical properties of such complexes. We used HyperChem software (Hypercube Inc.) to analyze the structure of hydroxyapatite when the central calcium a...
A series of netropsin and distamycin analogues was synthesised and investigated by molecular modelling. The lowest-energy conformations of four carbocyclic lexitropsins, potential carriers of alkylating elements, were obtained using the HyperChem 4.0 program, and compared with the DNA-lexitropsin crystal structures from the Brookhaven National Laboratory Protein Data Bank. A method for synthesi...
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