Theoretical methods in chemistry and biophysics

加州大学圣巴巴拉分校的弗兰克·布朗获得了化学系化学理论、模型和计算方法项目的一项奖项，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。 这些膜是脂肪样分子、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，而废物和细胞产物则通过它们离开。研究人员正在研究这些事件在基本物理和化学水平上发生的方式。因此，它们促进了科学的进步，并对涉及生物健康功能的一系列广泛的科学课题产生了影响。通过在研究人员的研究实验室培训下一代科学家，并通过分发这项工作产生的软件，这项研究正在产生更广泛的影响。此外，研究人员正在帮助协调UCSB机构的外展计划，该计划旨在让小学生参与科学，并鼓励他们考虑STEM学科的职业生涯。研究人员正在开发用于脂质双层，脂质和表面活性剂单层以及DNA修饰酶研究的理论模型，数值方法和模拟算法。特别是，膜结构的场论模型正在两个不同层次的描述适合于长波长的波动和短波长的脂质倾斜/厚度变形进行完善。研究人员正在推广界面正则化Stokeslet方法，以前开发的这个小组，将压缩性和粘弹性的影响。在第三个项目中，研究人员正在扩展他们的分析方法，以开发改进的动力学方案来分析DNA修饰中的酶周转。该工作的一些应用是预期的，包括：（1）从分子模拟中提取膜弯曲模量的定量准确值;（2）解释脂双层的NMR测量;（3）解释界面微按钮流变学测量;（4）通过在非常不同的长度尺度上进行测量来确定膜弹性性质;（5）量化周期性边界条件对脂双层模拟动力学的影响;（6）阐明DNA修饰酶的动力学和持续合成能力;（七）了解脂质双层的厚度波动及其对中子散射实验的影响。生物科学理事会（BIO）的细胞生物科学（MCB）和材料研究部（DMR）的凝聚态物质和材料理论计划为该奖项做出了贡献。

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.