نتایج جستجو برای: am1 calculations
تعداد نتایج: 112445 فیلتر نتایج به سال:
The Src-homology-3 (SH3) domain of the Caenorhabditis elegans protein Sem-5 binds proline-rich sequences. It is reported that the SH3 domains broadly accept amide N-substituted residues instead of only recognizing prolines on the basis of side chain shape or rigidity. We have studied the interactions between Sem-5 and its ligands using molecular dynamics (MD), free energy calculations, and sequ...
هدف از این تحقیق مطالعه ساختار، انرژی و تبدیل فرمهای مختلف مشتقهای نفتالین پری با دو گروه آلنی واقع در حلقه هایی با اندازه 10، 11 یا 12 اتم کربن است . به علت وضعیت ویژه گروهبندی آلنی، این مولکولها به صورت دو دیاستریوایزومر وجود دارند که هر دو ایزومر مورد مطالعه قرار گرفته اند. در حلقه های 11 و 12 تایی به علت چرخش حول پیوند ساده کربن-کربن و تغییر زاویه دو وجهی تبدیل بین فرمها صورت گرفته و سد انر...
In the present work a quantum chemical study of a series of substituted hydrofullerenes, C(60)HR, and a series of methanofullerenes, C(60)(CHR), is presented. Their reactivity and geometrical, energetic, electronic, and magnetic properties, as well as the influence of the substituent, are discussed. As a probe of the reactivity, the acidic properties of these fullerene derivatives were predicte...
Poly(3,4-ethylenedithiathiophene) (PEDTT) is a polythiophene-like conjugated polymer in which each thiophene ring is functionalized with an ethylenedithia bridge. As such, PEDTT is the sulfur analogue of the well-known poly(3,4-ethylenedioxythiophene) (PEDOT). Substituent effects, namely the presence of sulfur atoms in PEDTT replacing the oxygen atoms of PEDOT, do not provide a simple explanati...
AM1 calculations on equilibrium and transition state geometries of keto and enol forms of glitazones were carried out and compared with those of some carbonyl compounds. The results show that the energy requirements for enolisation of glitazones are much higher than the standard carbonyl systems. Neither the ring system, nor the additional functional groups in thiazolidinedione terminal ring fa...
In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artemisinin in the region of the endoperoxide ring compared to crystallographic data. We also classify these methods using statistical analysis. The results of PCA were based on three m...
Purpose—This study compared the ActiGraph accelerometer model 7164 (AM1) to the ActiGraph GT1M (AM2) during self-paced locomotion. Methods—Participants n = 116, 18–73y, mean BMI = 26.1) walked at self-selected slow, medium, and fast speeds around an indoor circular hallway (0.47km). Both activity monitors were attached to a belt secured to the hip and simultaneously collected data in 60 second ...
The aim of this study was to assess the accuracy and applicability of a portable electronic peak flow meter combined with an asthma monitor (AM1, Jaeger, Germany) which measures peak expiratory flow (PEF), forced expiratory volume in one second (FEV1) and forced vital capacity (FVC). The technical accuracy in PEF, FEV1 and FVC measurement was tested according to American Thoracic Society (ATS) ...
Purpose: This study tries to develop a simulation model of six degree freedom for Faraman AM1 welding robot using CATIA V5 and compares with the computed kinematic model for robotic welding. The error varification of simulated model and kinematics of the robot is also being carried out. Design/methodology/approach: CATIA (Computer Aided Three dimensional Interactive Application) is a multi-plat...
Natural products are a prolific source for the identification of new biologically active compounds. In the present work, we studied the in vitro and in vivo antimalarial efficacy and ADME-Tox profile of a molecular hybrid (AM1) between 4-aminoquinoline and a quinolizidine moiety derived from lupinine (Lupinus luteus). The aim was to find a compound endowed with the target product profile-1 (TCP...
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