Simulating Protein Structures, Complexes, And Dynamics

我们继续开发蛋白质结构预测的构象搜索技术。在一个模型系统上取得了一些令人鼓舞的结果，并正在编写手稿。我们还继续使用朗格万模拟和隐式水模型研究肽动力学。正在编写一份总结这项工作的手稿。我们即将提交另一份手稿，其中包括一种与出血性疾病伯纳-苏利尔综合征有关的蛋白质模型。

We continue to develop conformational searching techniques for protein structure prediction. Some encouraging results have been obtained on a model system, and a manuscript is being prepared. We have also continued to study peptide dynamics using Langevin simulations and an implicit water model. A manuscript summarizing this work is being prepared. We are about to submit another manuscript that includes the modeling of a protein implicated as a cause of the bleeding disorder Bernard-Soulier syndrome. Work continues on several collaborative efforts studying a range of biochemical systems, including dihydrofolate reductase, the human calcium receptor, and N-actyltransferase. QM/MM dynamics simulations of the proton transfer in a carbon nanotube are in progress. Molecular modeling studies on the A-beta amyloid probes are being carried out to establish a structure-activity relationship. Quantum chemical calculations are also being carried out to quantify the interaction energy between propanediol and water molecules.