نتایج جستجو برای: structural and thermodynamic parameters

تعداد نتایج: 16926004  

Journal: :Nucleic acids research 2004
K. Abdulla Bava M. Michael Gromiha Hatsuho Uedaira Koji Kitajima Akinori Sarai

Release 4.0 of ProTherm, thermodynamic database for proteins and mutants, contains approximately 14,500 numerical data (approximately 450% of the first version) of several thermodynamic parameters along with experimental methods and conditions, and structural, functional and literature information. The sequence and structural information of proteins is connected with thermodynamic data through ...

Journal: :journal of physical & theoretical chemistry 2007
f. shafiei m. aghaie k. zare h. aghaie

the fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. in this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so ,  a novel method for computing the new descriptors to construct a quantitative rela...

Journal: :international journal of bio-inorganic hybrid nanomaterials 0

in this study, the response is derived, high-energy material 1-(4-nitrophenyl)-1h-tetrazole (npht) with boron nitridenano-cages in different conditions of temperature, density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized, then the calculation of the thermodynamic parameters were performed on all of them. the amount of δh, δs a...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه صنعتی خواجه نصیرالدین طوسی - دانشکده علوم 1391

abstract in the present research solution of chalcopyrite in sulfuric acid in hydrometallurgy method using electrochemistry with cyclic voltammetry technique has been investigated. the value of maximum reduction peak current of copper ions represents the measure of solubility. in this research different parameters temperature, potential, potential exert time, chalcopyrite concentration, sulfur...

پایان نامه :0 1375

this study examines the effetivenss of task-based activities in helping students learn english language structures for a better communication. initially, a michigan test was administered to the two groups of 52 students majoring in english at the allameh ghotb -e- ravandi university to ensure their homogeneity. the students scores on the grammar part of this test were also regarded as their pre...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه پیام نور - دانشگاه پیام نور استان تهران - دانشکده اقتصاد و علوم اجتماعی 1390

abstract deviation or in other words committing a crime is literally a social problem. this research that was conducted in 1389 and 1390 has tried to investigate the causes of crimes committed by young male inmates qazvin central prison and effective variables on their tendency to deviation. accordingly after collecting theoretical framework and offering theoretical model including both hirsch...

پایان نامه :دانشگاه تربیت معلم - تهران - دانشکده علوم 1393

in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...

2015
Juan Antonio Garcia-Martin Peter Clote Emanuele Paci

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, wh...

ژورنال: :international journal of new chemistry 0

in this study the reaction of the derivative , material [1,5-b]  tetrazolo [1,2,4] terry inflorescences (tta)  with boron nitride nano- cages in different conditions of temperature , density functional theory methods were studied . for this purpose, the material on both sides were geometrically optimized reaction , then the calculation of the thermodynamic parameters were performed on all of th...

Journal: :journal of physical & theoretical chemistry 2011
m. faraji k. zare a. farajtabar f. gharib

the interaction of p-sulphonatocalix [6] arene towards l-arginine and l-lysine has been studied inacidic aqueous solution (p1-1 2) using uv-vis spectrophotometric titration technique. the psulphonatocalix[6] arene was found to be able to form 1:1 complexe with amino acids in water.the values of the association constant were determined at different temperatures to evaluate thethermodynamic funct...

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