Theoretical methods in chemistry and biophysics

加州大学圣巴巴拉分校的弗兰克·布朗获得了化学部化学理论、模型和计算方法计划颁发的奖项，该奖项旨在帮助我们了解构成包围我们体内所有细胞的膜的分子的结构和功能。这些膜是类脂肪分子、胆固醇和蛋白质的组合，是复杂的实体，食物和其他物质通过它们进入我们的细胞，而废物和细胞产品则离开细胞。研究人员正在研究这些事件是如何在基本的物理和化学水平上发生的。因此，它们正在推动科学的进步，并对涉及生物健康功能的广泛科学主题产生影响。通过在调查员的研究实验室培训下一代科学家，以及通过分发这项工作产生的软件，这项研究正在产生进一步广泛的影响。此外，调查人员正在帮助协调UCSB机构的外展项目，这些项目试图让小学生参与科学，并鼓励他们考虑从事STEM学科的职业。调查人员正在开发理论模型、数值方法和模拟算法，用于研究脂质双层、脂质和表面活性单层以及DNA修饰酶。特别是，膜结构的场论模型正在两个不同的描述水平上得到完善，适合于长波长波动和短波长脂质倾斜/厚度变形。研究人员正在推广该小组以前开发的界面正则化斯托克斯莱特方法，以结合可压缩性和粘弹性效应。在第三个项目中，研究人员正在将他们的分析方法扩展到开发改进的动力学方案，以分析DNA修饰中的酶周转。这项工作有望有许多应用，包括：(1)从分子模拟中提取膜弯曲模量值的定量精确值；(2)解释脂质双层上的核磁共振测量；(3)解释界面微按钮流变学测量；(4)关联通过在极不同的长度尺度上测量而确定的膜弹性性质；(5)量化周期性边界条件对脂双层中模拟动力学的影响；(6)阐明DNA修饰酶的动力学和过程；以及(7)了解脂质双层中的厚度波动及其对中子散射实验的影响。生物科学局(BIO)分子和细胞生物科学部(MCB)的生物物理计划和材料研究部(DMR)的凝聚态物质和材料理论计划(DMR)对此做出了贡献。

Frank Brown of the University of California - Santa Barbara is supported by an award from the Chemical Theory, Models and Computational Methods program of the Chemistry Division for research that is helping us understand the structure and function of the molecules that make up the membranes that enclose all the cells in our bodies. These membranes, a combination of fat-like molecules, cholesterol and proteins, are complex entities across which food and other substances enter our cells while wastes and cellular products exit them. The investigators are studying the ways these events occur at a fundamental physical and chemical level. They are, thus, promoting the progress of science and having an impact on a wide array of scientific topics involving the healthy functioning of living things. The research is having a further broad impact through the training of the next generation of scientists, both in the investigator's research laboratory and through the distribution of software that results from this work. In addition, the investigators are helping to coordinate outreach programs at the UCSB institution that seek to involve elementary school students in science and encourage them to consider careers in the STEM disciplines.The investigators are developing theoretical models, numerical methods and simulation algorithms for the study of lipid bilayers, lipid and surfactant monolayers and DNA-modifying enzymes. In particular, field-theoretic models for membrane structure are being refined at two different levels of description suited to long-wavelength undulations and short-wavelength lipid tilt/thickness deformations. The investigators are generalizing the interfacial regularized Stokeslet methodology previously developed by this group to incorporate compressibility and viscoelastic effects. In a third project, the investigators are extending their analysis methods to the development of improved kinetic schemes to analyze enzymatic turnover in DNA-modificication. A number of applications of this work are expected, including: (1) extracting quantitatively accurate values of membrane bending moduli from molecular simulations; (2) interpreting NMR measurements on lipid bilayers; (3) interpreting interfacial microbutton rheology measurements; (4) relating membrane elastic properties determined via measurements taken at vastly different length scales; (5) quantifying the influence of periodic boundary conditions on simulated dynamics in lipid bilayers; (6) elucidating the kinetics and processivity of DNA modifying enzymes; and (7) understanding thickness fluctuations in lipid bilayers and their influence on neutron scattering experiments.The Biophysics Program in the Division of Molecular and Cellular Biolosciences (MCB) in Biosciences Directorate (BIO) and the Condensed Matter and Materials Theory Program in the Division of Materials Research (DMR) contribute to this award.