Postdoctoral Research Fellowship in Biological Informatics for FY 2002

本行动资助2002年度美国国家科学基金会生物信息学博士后研究奖学金。该奖学金支持生物学与信息、计算、数学和统计科学交叉领域的博士后研究和培训。该研究金的目标是向青年科学家提供培训，为从事生物信息学方面的研究和教育相结合的职业做准备。越来越需要在所有职业级别上进行生物信息学培训，预期通过这些研究金培训的研究员将在培训未来工作人员方面发挥重要作用。该奖学金的研究和培训计划名为“脂质双分子层渗透的计算机模拟”。磷脂双层膜调节分子进出细胞的运输。虽然大多数运输是由通道或膜蛋白辅助的，但直接通过双分子层的被动运输也会发生。对膜渗透的分子水平的理解可以揭示血脑屏障、麻醉机制和基本过程，如渗透和氧气和二氧化碳的扩散。它还可以帮助预测口服药物的生物利用度。提出的研究是利用最近为长时间分子动力学模拟开发的算法对小分子通过脂质双层膜的渗透进行计算机模拟。

This action funds an NSF Postdoctoral Research Fellowship in Biological Informatics for FY2002. The fellowship supports research and training at the postdoctoral level at the intersection of biology and the informational, computational, mathematical, and statistical sciences. The goal of the fellowship is to provide training to a young scientist in preparation for a career in biological informatics in which research and education will be integrated. There is an increasing need for training in biological informatics at all occupational levels, and it is expected that Fellows trained through these fellowships will play important roles in training the future workforce.The research and training plan for this fellowship is entitled "Computer simulation of lipid bilayer permeation." Phospholipid bilayer membranes regulate the transport of molecules into and out of the cell. Though most transport is assisted by channels or membrane proteins, passive transport directly through the bilayer does occur. A molecular-level understanding of membrane permeation can shed light on the blood-brain barrier, the mechanisms of anesthesia, and basic processes such as osmosis and the diffusion of oxygen and carbon dioxide. It may also assist in predicting the bioavailability of orally-administered drugs. The proposed research is the computer simulation of the permeation of small molecules through lipid bilayermembranes using recent algorithms developed for long-time molecular dynamics simulations.