Simulating Protein Structures, Complexes, And Dynamics

我们继续开发用于蛋白质结构预测的构象搜索技术。在示范系统方面取得了一些令人鼓舞的成果，目前正在编写手稿。我们还继续使用朗之万式模拟和隐式水模型研究多肽动力学。正在准备一份总结这项工作的手稿。我们即将提交另一份手稿，其中包括对一种蛋白质的建模，该蛋白质被认为是出血性疾病伯纳德-苏利埃综合征的原因之一。 研究一系列生化系统的几项合作工作仍在继续，包括二氢叶酸还原酶、人类钙受体和N-乙酰基转移酶。碳纳米管中质子转移的QM/MM动力学模拟正在进行中。目前正在对A-β淀粉样蛋白探针进行分子模拟研究，以建立结构-活性关系。还在进行量子化学计算，以量化丙二醇和水分子之间的相互作用能。

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.