Postdoctoral Research Fellowship in Biological Informatics for FY 2002

这一行动为NSF 2002财年生物信息学博士后研究奖学金提供了资金。该奖学金支持生物学与信息科学、计算科学、数学科学和统计科学交叉的博士后水平的研究和培训。该研究金的目标是为一名青年科学家提供培训，为从事生物信息学的职业做准备，在生物信息学中将把研究和教育结合起来。各个职业层次对生物信息学的培训需求越来越大，预计通过这些奖学金培训的研究员将在培训未来的劳动力方面发挥重要作用。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。虽然大多数转运是由通道或膜蛋白辅助的，但也确实发生了直接通过双层的被动转运。对膜渗透的分子水平的了解可以揭示血脑屏障、麻醉机制以及渗透和氧气和二氧化碳扩散等基本过程。它还可能有助于预测口服药物的生物利用度。这项拟议的研究是利用最近开发的用于长期分子动力学模拟的算法来模拟小分子通过脂质双层膜的渗透。

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.