Conformational analysis of metisazone molecule: semi-empirical quantum chemical data
نویسندگان
چکیده
منابع مشابه
Structure-Activity Relationship of Imidazobenzodiazepines, an AM1 Semi-Empirical Quantum Mechanics Study
Conformations and electronic properties of a series of imidazobenzodiazepines are investigated by AM1 semi-empirical quantum mechanics method. It is shown that substitution of Cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the N5 nitrogen in a better positon to act as a hydrogen bond acceptor, and the phenyl ring in position 6 is probably...
متن کاملQuantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium
Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...
متن کاملHidden Semi-Markov Models for Single-Molecule Conformational Dynamics
The conformational kinetics of enzymes can be reliably revealed when they are governed by Markovian dynamics. Hidden Markov Models (HMMs) are appropriate especially in the case of conformational states that are hardly distinguishable. However, the evolution of the conformational states of proteins mostly shows non-Markovian behavior, recognizable by non-monoexponential state dwell time histogra...
متن کاملvalidation of empirical and semi-empirical net radiation models versus observed data for cold semi-arid climate condition
introduction: solar net radiation (rn) is one of the most important component which influences soil heat flux, evapotranspiration rate and hydrological cycle. this parameter (rn) is measured based on the difference between downward and upward shortwave (sw) and longwave (lw) irradiances reaching the earth’s surface. field measurements of rn are scarce, expensive and difficult due to the instrum...
متن کاملstructure-activity relationship of imidazobenzodiazepines, an am1 semi-empirical quantum mechanics study
conformations and electronic properties of a series of imidazobenzodiazepines are investigated by am1 semi-empirical quantum mechanics method. it is shown that substitution of cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the n5 nitrogen in a better positon to act as a hydrogen bond acceptor, and the phenyl ring in position 6 is probably mor...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biopolymers and Cell
سال: 2003
ISSN: 0233-7657,1993-6842
DOI: 10.7124/bc.00065f