Development of Polarizable Force Field Models for Transition Metal Ions

This dissertation focuses on the development of polarizable molecular mechanics (MM) force field models for the third-row transition metal (TM) ions. These TM ions perform important structural and chemical functions in a wide range of organic and biological environments because of the unique properties of the 3d orbitals. Being able study these systems in silico can provide a tremendous amount of information that is difficult to obtain through experiments. However, the standard treatment of ions in traditional MM models has shown to be insufficient for describing the d-shell electronic effects. In this work, empirical models for TM electronic effects are derived from the valence bond (VB) theory and the angular overlap model (AOM). The TM potential functions are incorporated into the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) MM force field. A consistent polarizable electrostatics model is applied between metal and ligand sites at all interaction distance, enabling the study of ligand association / dissociation and other dynamic events. Specifically, theories are presented in the context of Ni(II), Cu(II) and Zn(II) ions. Parameters are obtained by fitting the TM models to gas-phase ab initio computations. Finally, results from molecular dynamics simulations of aqueous ions and select type 1 copper proteins (plastocyanin and azurin) are analyzed. Evidence from this study suggests that explicit description of d-shell electronic effect can significantly improve the performance of MM models. This allows one to perform more reliable investigations on complex TM systems than can be achieved with traditional MM methods but without the computational expense of ab initio calculations

Sparsity for Ultrafast Material Identification

Mid-infrared spectroscopy is often used to identify material. Thousands of spectral points are measured in a time-consuming process using expensive table-top instrument. However, material identification is a sparse problem, which in theory could be solved with just a few measurements. Here we exploit the sparsity of the problem and develop an ultra-fast, portable, and inexpensive method to identify materials. In a single-shot, a mid-infrared camera can identify materials based on their spectroscopic signatures. This method does not require prior calibration, making it robust and versatile in handling a broad range of materials

Dimethyl 9-benzyl-3-cyano-9H-pyrrolo[1,2-a]benzimidazole-1,2-dicarboxyl­ate

The title compound, C22H17N3O4, was prepared through 1,3-dipolar cyclo­addition: the dihedral angle between the benzimidazole and benzene rings is 80.93 (6)°. The crystal structure is stabilized by weak π–π inter­actions between the planar pyrrolobenzimidazole rings (r.m.s. deviation = 0.0293 Å) of neighbouring mol­ecules, forming chains along the c axis. The perpendicular distance is 3.47 (2) Å and the centroid–centroid distances are in the range of 3.590 (3)–3.944 (3) Å

银杏达莫对急性脑梗死患者血清补体C3、IL-6和IL-8的影响

Objective:To explore the effect of yinxingdamo on serum Complement C3、interleukin-6,8 in Patients with Acute Cerebral Infarction(ACI).Methods:136 cases of ACI were equally and randomly divided into two groups,one is the control group,the other group is having both routine treatment and yinxingdamo treatment for 4 weeks. Both the patients of two groups were respectively observed the serum Complement C3、interleukin-6,8 before and after treatment.Meantime,another 40 cases of normal subjects are as reference.Results:Before the treatment,the serum Complement C3、interleukin-6,8 levels of patients with ACI were obviously higher than the reference group(P<0.05),but after treatment,the levels of the treatment group were obviously lower than before.The difference was statistically significant (P<0.05).Conclusion:The treatment of Yinxingdamo injection can lower the level of the serum Complement C3、interleukin-6,8 in Patients with ACI,causing a significant effect of anti-inflammatory.目的  探讨银杏达莫对急性脑梗死(ACI)患者血清补体C3、白细胞介素-6（IL-6）及白细胞介素-8（IL-8）水平变化的影响。方法 将ACI患者136例随机分为常规治疗对照组68例和银杏达莫治疗+常规治疗治疗组68例，分别治疗前及治疗4周后测定血清补体C3、IL-6及IL-8。同期另选40例健康体检者作参考组。结果  ACI患者治疗前血清补体C3、IL-6及IL-8水平均明显高于参考组(P<0.05)。治疗组经过治疗后血清补体C3、IL-6及IL-8水平均明显低于治疗前，并且更低于对照组，差异具有统计学意义(P<0.05)；与参考组比较无显著性差异(P<0.05)。对照组患者治疗前后血清补体C3、IL-6及IL-8无显著性差异(P<0.05)。结论  ACI患者应用银杏达莫治疗使补体C3、IL-6及IL-8显著降低，具有明显抗炎作用效果。