Studies of Structure and Dynamics of Biological Macro - molecular Assemblies by Low Angle
نویسندگان
چکیده
This thesis is organized into two parts which focus on the studies of the dynamic structure factor and static inter-particle structure factor respectively. In the first part, we have measured and analyzed the dynamic structure factors of aligned 40 wt% calfthymus Na-DNA molecules with the inelastic X-ray scattering (IXS). In the second part, we have developed a new efficient method to calculate the inter-particle structure factor in a simple fluid interacting with a two-Yukawa term potential and apply it to study the kinetic phase diagram and analyze the small angle neutron scattering (SANS) intensity distribution of colloidal systems. By analyzing the dynamic structure factor measured with IXS, the phonon dispersion relations of 40 wt% calf-thymus Na-DNA with different counterion atmosphere are constructed. It is found that the addition of extra counterions will increase phonon damping at small scattering wave vector, Q. At the intermediate Q range (12.5 nm< Q < 22.5 nm-l), it may even overdamp the phonon so that the phonon feature can not be extracted from the IXS spectra. The measured sound speed is 3100m/s, which is much higher than the sound speed, 1800m/s, obtained by Brillouin light scattering. This difference shows that the atoms of DNA molecules are closely coupled to the surrounding water molecules. Therefore, the different dynamic response of water molecules in different Q range affects the overall dynamic response of the hydrated DNA molecules. By analyzing the IXS spectra, the intermediate scattering function is extracted and shows a clear two step relaxation with the fast relaxation time ranging from 0.1 to 4 ps and the slow relaxation time ranging from 2 to 800 ps. In order to understand the phase behavior and the interactive potential of a colloidal system, we have developed a new and efficient method to calculate the inter-particle structure factor of a simple fluid interacting with a two-Yukawa term potential. We have applied this method to study the kinetic phase diagram of a system interacting with a short-range attraction and a long-range repulsion. A new 3 glass phase, cluster glass, is determined through the theoretical analysis by the mode coupling theory (MCT). The SANS intensity distribution of cytochrome C protein molecules in solutions is measured and analyzed with our method. A sharp rising intensity at very low Q value has been consistantly observed, which is named zero-Q peak. The existence of the zero-Q peak implies that a weak long-range attraction between protein molecules in solutions exists and has a even longer range than the electrostatic repulsion. Thesis Supervisor: Sow-Hsin Chen Title: Professor
منابع مشابه
Molecular dynamics studies on the denaturation of polyalanine in the presence of guanidinium chloride at low concentration
Molecular dynamic simulation is a powerful method that monitors all variations in the atomic level in explicit solvent. By this method we can calculate many chemical and biochemical properties of large scale biological systems. In this work all-atom molecular dynamics simulation of polyalanine (PA) was investigated in the presence of 0.224, 0.448, 0.673, 0.897 and 1.122 M of guanidinium chlorid...
متن کاملWettability of boron monolayer using molecular dynamics simulation method
Over the past years, two-dimensional materials such as graphene, phosphorene, silicene, and boron-nitride have attracted the attention of many researchers. After the successful synthesis of graphene, due to its many new applications, researches began to produce nanosheets from other elements, and among these elements, boron was one of the options. In the periodic table of elements, boron is ahe...
متن کاملEstimation of the Elastic Properties of Important Calcium Silicate Hydrates in Nano Scale - a Molecular Dynamics Approach
Approximately, 50 to 70 percent of hydration products in hydrated cement paste are polymorphisms of C-S-H gel. It is highly influential in the final properties of hardened cement paste. Distinguishing C-S-H nano-structure significantly leads to determine its macro scale ensemble properties. This paper is dealt with nano-scale modeling. To achieve this, the most important C-S-H compounds, with a...
متن کاملStudies of Interaction between Propranolol and Human Serum Albumin in the Presence of DMMP by Molecular Spectroscopy and Molecular Dynamics Simulation
The interaction between propranolol (PROP) and human serum albumin (HSA) was studied in the presence of dimethyl methylphosphonate (DMMP). DMMP is usually considered as a simulant for chemical warfare agents (CWAs). For this purpose fluorescence quenching, resonance light scattering (RLS), synchronous, three-dimensional fluorescence spectroscopy and molecular dynamics (MD) simulation were emplo...
متن کاملQSAR, Docking and Molecular Dynamics Studies on the Piperidone-grafted Mono- and Bis-spiro-oxindole-hexahydropyrrolizines as Potent Butyrylcholinesterase Inhibitors
ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...
متن کاملMolecular Dynamics and Docking Investigations of Several Zoanthamine-Type Marine Alkaloids as Matrix Metaloproteinase-1 Inhibitors
Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and MM-PB/GBSA binding free energy calcu...
متن کامل