Theoretical methods in chemistry and biophysics

加州大学圣巴巴拉分校的弗兰克·布朗（Frank Brown）获得了化学学部化学理论、模型和计算方法项目的奖项，他的研究帮助我们理解了构成我们身体中所有细胞的膜的分子的结构和功能。这些膜是脂肪类分子、胆固醇和蛋白质的组合，是一种复杂的实体，食物和其他物质通过它进入我们的细胞，而废物和细胞产物则通过它排出。调查人员正在从基本的物理和化学水平上研究这些事件发生的方式。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科学主题产生了影响。通过对下一代科学家的培训，这项研究正在产生进一步广泛的影响，无论是在研究者的研究实验室还是通过这项工作产生的软件的分发。此外，调查人员正在帮助协调UCSB机构的外展项目，这些项目旨在让小学生参与科学，并鼓励他们考虑从事STEM学科的职业。研究人员正在为脂质双层、脂质和表面活性剂单层以及dna修饰酶的研究开发理论模型、数值方法和模拟算法。特别是，膜结构的场论模型在适合长波波动和短波脂质倾斜/厚度变形的两个不同的描述水平上得到了改进。研究人员正在推广该小组先前开发的界面正则化Stokeslet方法，以纳入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改进的动力学方案的发展，以分析dna修饰中的酶周转。这项工作的一些应用被期待，包括：(1)从分子模拟中提取膜弯曲模量的定量准确值；(2)解释脂质双层的核磁共振测量结果；(3)解释界面微按钮流变测量；(4)通过在不同长度尺度上进行测量来确定膜的弹性特性；(5)量化周期性边界条件对脂质双分子层模拟动力学的影响；(6)阐明DNA修饰酶的动力学和过程性；(7)了解脂质双层厚度波动及其对中子散射实验的影响。生物科学理事会（BIO）分子和细胞生物科学部（MCB）的生物物理学项目和材料研究部（DMR）的凝聚态物质和材料理论项目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.