نتایج جستجو برای: 311
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INTRODUCTION ..................................................................................... 306 I. ATTACKS ON TERRORIST WEBSITES .......................................... 307 A. Palestinian Islamic Jihad (PIJ) .......................................... 308 B. Al Qaeda ............................................................................. 309 II. WIKILEAKS ...........................
A range of 49 bacteriocins was used to type 311 strains of Clostridium perfringens isolated from food poisoning outbreaks. Strains of same serotype within an outbreak showed similar patterns of susceptibility to bacteriocins, whereas strains of different serotype isolated from different sources produced many variations in bacteriocin susceptibility patterns. The 311 strains, along with isolates...
Parameters for the zinc ion have been developed in the self-consistent charge density functional tight-binding (SCC-DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of zinc in biological systems (cysteine, histidine, glutamic/aspartic acids, and water) and active site models fo...
Theoretical Investigation of Tautomerism Stability of Hydantoin in the Gas Phase and in the Solution
The relative stability of the different tautomers of hydantoin has been studied through the use of DFT method. The structures and the vibrational frequencies of all stable tautomers and all the transitions states connecting between them have been calculated at the B3LYP/6-311+G(d,p) level of theory in the gas phase and selected solvents using IE-PCM model. Final energies have been obtained in s...
INTRODUCTION. ........ .............................. ......................... 311 The types used.. ................................................................. 311 The work of the early hybridizers Experimental work.. ............ .............................. The parental strains and their beha;ior ............................ Nicotiana rustica humililis crossed with Nicotiana panicula...
word count: 311 Text word count:3383 Running title: One Health Approach in China Number of figures and tables: 2
با استفاده از نرم افزار گوسین ساختارهای ممکن برای برهمکنش های بین مولکولی، مولکول های hclcs و c6h5x(x=f,cl,br,ch3,h) در نظر گرفته شدودرادامه اثر تغییر استخلاف x در مولکول c6h5x بر قدرت پیوند در کمپلکس های به وجود آمده مورد مطالعه قرار گرفت سپس هر یک از ساختارهای پیش بینی شده فوق در چهارسطح محاسباتی mp2/6-311++g(d,p)،mp2/6-311++g(2d,2p) ، b3lyp/6-311++g(d,p) و b3lyp/6-311++g(2d,2p)بهینه گردید و...
A conformational analysis has been carried out for monoprotonated, unprotonated and deprotonated glycine dimers in the gas phase an aqueous solution. MP2/6-311++(d,p), B3LYP/6-311++(d,p) M06/6-311++(d,p) optimizations were performed more than 200 initial conformations comprising nonionic (COOH–CH2–NH2) (N) zwitterionic (COO−–CH2–NH3+) (Z) structures neutral monomers. All methods indicate that Z...
محاسبات از اساس بر روی کمپلکس های mim-bf4در فاز گازی، با استفاده از روش های dft(b3lyp)و mp2 با مجموعه پایه های 6-311++g(2d,2p)، 6-311++g(2df,2pd)، 6-311++g(3df,2pd)، aug-cc-pvdz و aug-cc-pvtz انجام شده است. ما چهار کمپلکس برروی سطوح انرژی پتانسیل بر همکنش بین bf4وmim یافته ایم. تحلیل اوربیتال پیوند طبیعی(nbo) و نظریه اتم در مولکول (aim) برای ارزیابی ماهیت برهمکنش ها در کمپلکس های mim-bf4 استفاد...
Interaction of proline with gold cluster was studied using density functional theory (DFT). Two types of mixed basis sets UB3LYP/6-311++G ∪ LANL2MB and UB3LYP/6-311++G ∪ LANL2DZ were used for optimization of complex structures. Proline interacts with gold cluster either through one anchor bond, N–Au or an anchor bond O–Au associated with a non-conventional O–H. . . Au hydrogen bond. Among these...
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