Computational Investigation of Biological Membranes

Lipids are the building blocks of biological membranes, and the types of lipids that compose these cellular envelopes influence the physicochemical properties of the chemicals that can enter or exit the cell across the membrane. This work focuses on the lipid membrane compositions of eukaryotic (red blood cells) and prokaryotic (Pseudomonas aeruginosa) membranes. By analyzing the lipid-lipid and lipid-protein interactions results of the computational simulations, insights into lipid aggregation, bilayer leaflet behavior, membrane asymmetry, and small molecule transport through protein channels were obtained. The differences between prokaryotic and eukaryotic cell membranes are qualitative known; however, this work provides these concepts through quantitative evidence using multiscale molecular dynamics simulations. The results show that membrane leaflet asymmetry affects the membrane properties and protein-lipid interactions. The CLASP algorithm was employed to efficiently simulate the transport of small molecules through a bacterial membrane porin and analyze the resulting contacts of that molecule with the pore-lining residues

TrauMAP - Integrating Anatomical and Physiological Simulation (Dissertation Proposal)

In trauma, many injuries impact anatomical structures, which may in turn affect physiological processes - not only those processes within the structure, but also ones occurring in physical proximity to them. Our goal with this research is to model mechanical interactions of different body systems and their impingement on underlying physiological processes. We are particularly concerned with pathological situations in which body system functions that normally do not interact become dependent as a result of mechanical behavior. Towards that end, the proposed TRAUMAP system (Trauma Modeling of Anatomy and Physiology) consists of three modules: (1) a hypothesis generator for suggesting possible structural changes that result from the direct injuries sustained; (2) an information source for responding to operator querying about anatomical structures, physiological processes, and pathophysiological processes; and (3) a continuous system simulator for simulating and illustrating anatomical and physiological changes in three dimensions. Models that can capture such changes may serve as an infrastructure for more detailed modeling and benefit surgical planning, surgical training, and general medical education, enabling students to visualize better, in an interactive environment, certain basic anatomical and physiological dependencies

Connectable Components for Protein Design

Protein design requires reusable, trustworthy, and connectable parts in order to scale to complex challenges. The recent explosion of protein structures stored within the Protein Data Bank provides a wealth of small motifs we can harvest, but we still lack tools to combine them into larger proteins. Here I explore two approaches for connecting reusable protein components on two different length scales. On the atomic scale, I build an interactive search engine for connecting chemical fragments together. Protein fragments built using this search engine recapitulate native-like protein assemblies that can be integrated into existing protein scaffolds using backbone search engines such as MaDCaT. On the protein domain scale, I quantitatively dissect structural variations in two-component systems in order to extract general principles for engineering interfacial flexibility between modular four-helix bundles. These bundles exhibit large scissoring motions where helices move towards or away from the bundle axis and these motions propagate across domain boundaries. Together, these two approaches form the beginnings of a multiscale methodology for connecting reusable protein fragments where there is a constant interplay and feedback between design of atomic structure, secondary structure, and tertiary structure. Rapid iteration, visualization, and search glue these diverse length scales together into a cohesive whole

Towards computer-automated mechatronic design and optimization using linear graphs and evolutionary computing

A comparison of literature between the linear graph (LG) and bond graph (BG) approaches shows that the surpassing of BGs to LGs in applications related to the modeling of mechatronic systems is driven primarily by a lack of available LG-based software. As a result, a robust software toolbox called LGtheory has been developed for automating the evaluation of LG models in the MATLAB programming environment. This thesis details the development of LGtheory, and the algorithms and procedures employed for the evaluation of LG models. In addition, demonstrations of this toolbox to a process for automating the design of electronic filter circuits, as well as, the modeling and simulation of the dynamics of a mobile robotic system are presented. The results of these demonstrations validate the accuracy of the LGtheory toolbox for modeling complex multi-domain systems, and provides the methodological basis for the automated design of mechatronic systems using LGs

Modeling and Simulation in Engineering

This book provides an open platform to establish and share knowledge developed by scholars, scientists, and engineers from all over the world, about various applications of the modeling and simulation in the design process of products, in various engineering fields. The book consists of 12 chapters arranged in two sections (3D Modeling and Virtual Prototyping), reflecting the multidimensionality of applications related to modeling and simulation. Some of the most recent modeling and simulation techniques, as well as some of the most accurate and sophisticated software in treating complex systems, are applied. All the original contributions in this book are jointed by the basic principle of a successful modeling and simulation process: as complex as necessary, and as simple as possible. The idea is to manipulate the simplifying assumptions in a way that reduces the complexity of the model (in order to make a real-time simulation), but without altering the precision of the results

Engineering Education and Research Using MATLAB

MATLAB is a software package used primarily in the field of engineering for signal processing, numerical data analysis, modeling, programming, simulation, and computer graphic visualization. In the last few years, it has become widely accepted as an efficient tool, and, therefore, its use has significantly increased in scientific communities and academic institutions. This book consists of 20 chapters presenting research works using MATLAB tools. Chapters include techniques for programming and developing Graphical User Interfaces (GUIs), dynamic systems, electric machines, signal and image processing, power electronics, mixed signal circuits, genetic programming, digital watermarking, control systems, time-series regression modeling, and artificial neural networks

SCS: 60 years and counting! A time to reflect on the Society's scholarly contribution to M&S from the turn of the millennium.

The Society for Modeling and Simulation International (SCS) is celebrating its 60th anniversary this year. Since its inception, the Society has widely disseminated the advancements in the field of modeling and simulation (M&S) through its peer-reviewed journals. In this paper we profile research that has been published in the journal SIMULATION: Transactions of the Society for Modeling and Simulation International from the turn of the millennium to 2010; the objective is to acknowledge the contribution of the authors and their seminal research papers, their respective universities/departments and the geographical diversity of the authors' affiliations. Yet another objective is to contribute towards the understanding of the overall evolution of the discipline of M&S; this is achieved through the classification of M&S techniques and its frequency of use, analysis of the sectors that have seen the predomination application of M&S and the context of its application. It is expected that this paper will lead to further appreciation of the contribution of the Society in influencing the growth of M&S as a discipline and, indeed, in steering its future direction