نتایج جستجو برای: binding energetics

تعداد نتایج: 426903  

Ali Roohforouzi Kavoos Mirabbaszadehii

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

Journal: :physical chemistry research 2015
maliheh sadat atri ali akbar saboury faizan ahmad

most of the biological phenomena are influenced by intermolecular recognition and interaction. thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. one of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isothermal...

1999
Kenneth P. Murphy Brian M. Baker Stephen P. Edgcomb James R. Horn

We have investigated the binding of the serine protease inhibitor, turkey ovomucoid third domain (OMTKY3), to the serine protease, porcine pancreatic elastase (PPE), using isothermal titration calorimetry and structural energetics calculations. The calculations predict that the binding at 25 8C is characterized by a negligible DH 8, a large and positive DS 8, and a large and negative DCp, resul...

     Most of the biological phenomena are influenced by intermolecular recognition and interaction. Thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. One of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isoth...

2015
Travis Tyson Waldron

In keeping with the goals of our laboratory, efforts in this thesis are directed towards improving our understanding, and therefore our ability to calculate, the energetics of protein-ligand interactions. Electrostatic contributions to protein-ligand binding events are poorly understood, and underrepresented in data sets used to parameterize the energetics of protein unfolding and binding. Ther...

Journal: :Nucleic Acids Research 2003

H. Aghaie M. H. Ghorbani M. R. Talei-Bavil-Olyai

In this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase onthe basis of result of ab initio and DFT calculations. Three DFT methods have been applied forcalculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:D95** and 6-31+G(d,p) for hy...

2015
Greta Lynn Schrift

Proteins are often able to distinguish between closely related ligands, thus achieving specificity. A major goal in biophysical chemistry is to understand the molecular basis for protein-ligand recognition. This level of understanding is necessary for developing methods to accurately predict protein-ligand binding energetics from structural data. The goal of this thesis was to identify features...

2014
Miglė Kišonaitė Asta Zubrienė Edita Čapkauskaitė Alexey Smirnov Joana Smirnovienė Visvaldas Kairys Vilma Michailovienė Elena Manakova Saulius Gražulis Daumantas Matulis

The early stage of drug discovery is often based on selecting the highest affinity lead compound. To this end the structural and energetic characterization of the binding reaction is important. The binding energetics can be resolved into enthalpic and entropic contributions to the binding Gibbs free energy. Most compound binding reactions are coupled to the absorption or release of protons by t...

Journal: :Proceedings of the National Academy of Sciences 2000

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