Biological and Chemical Physics Commons^™

A Causal Inference Approach For Spike Train Interactions, Zach Saccomano

Dissertations, Theses, and Capstone Projects

Since the 1960s, neuroscientists have worked on the problem of estimating synaptic properties, such as connectivity and strength, from simultaneously recorded spike trains. Recent years have seen renewed interest in the problem coinciding with rapid advances in experimental technologies, including an approximate exponential increase in the number of neurons that can be recorded in parallel and perturbation techniques such as optogenetics that can be used to calibrate and validate causal hypotheses about functional connectivity. This thesis presents a mathematical examination of synaptic inference from two perspectives: (1) using in vivo data and biophysical models, we ask in what cases the …

Characterization Of Boreal-Arctic Vegetation Growth Phases And Active Soil Layer Dynamics In The High-Latitudes Of North America: A Study Combining Multi-Year In Situ And Satellite-Based Observations, Michael G. Brown

Dissertations, Theses, and Capstone Projects

This dissertation examined the seasonal freeze/thaw activity in boreal-Arctic soils and vegetation physiology in Alaska, USA and Alberta, Canada, using in situ environmental measurements and passive microwave satellite observations. The boreal-Arctic high-latitudes have been experiencing ecosystem changes more rapidly in comparison to the rest of Earth due to the presently warming climatic conditions having a magnified effect over Polar Regions. Currently, the boreal-Arctic is a carbon sink; however, recent studies indicate a shift over the next century to become a carbon source. High-latitude vegetation and cold soil dynamics are influenced by climatic shifts and are largely responsible for the regions …

Dynamics In Designed Elastins And Enzymes, Jonathan M. Preston

Dissertations, Theses, and Capstone Projects

In this dissertation I present experimental results on the structure and dynamics of elastin, an elastomeric extracellular component in vertebrates that, in mammals, provides structure and elasticity to the circulatory system, lungs, skin and joints. These experiments, using a set of designed elastin like proteins with properties analogous to the natural protein, show that elastin is highly disordered and connect this disorder to its mechanism of assembly and elasticity. In addition, I also present preliminary work on imparting flexibility into a set of computationally designed metalloenzymes to broaden the range of catalytic activities they perform.

Using Protonation Microstates And Hydrogen Bond Networks To Track Proton Transfer Pathways In Complex I, Umesh Khaniya

Dissertations, Theses, and Capstone Projects

Complex I, NADH-ubiquinone oxidoreductase, is the first enzyme in the mitochondrial and bacterial aerobic respiratory chain. It pumps four protons through four transiently open pathways from the high pH, negative, N- side of the membrane to the positive, P-side driven by the exergonic transfer of electrons from NADH to a quinone. Three protons transfer through subunits descended from Mrp antiporters, while the fourth, E-channel is unique. Because of the complex possible paths thorough the many buried polar residues and lack of high-resolution crystal structure, the path for protons through the E-channel is elusive.

In this dissertation, the E-channel proton pumping …

The Interaction Of Different Primary Producers And Physical And Chemical Dynamics Of An Urban Shallow Lake, Majid Sahin

Dissertations, Theses, and Capstone Projects

An artificial urban shallow lake, Prospect Park Lake (PPL), is situated on a terminal moraine in Brooklyn New York, and supplied with municipal water treated with ortho-phosphates. The constant input of the phosphate nutrient is the primary source of eutrophication in the lake. The numerous pools along the water course houses various aquatic phototrophs, which influence the water quality and the state of the system, driving conditions into favoring the survival of their species. In the first half of the dissertation, the focus of the project is on analyzing how the different primary producers in different regions of PPL affect …

Symmetry-Inspired Analysis Of Biological Networks, Ian Leifer

Dissertations, Theses, and Capstone Projects

The description of a complex system like gene regulation of a cell or a brain of an animal in terms of the dynamics of each individual element is an insurmountable task due to the complexity of interactions and the scores of associated parameters. Recent decades brought about the description of these systems that employs network models. In such models the entire system is represented by a graph encapsulating a set of independently functioning objects and their interactions. This creates a level of abstraction that makes the analysis of such large scale system possible. Common practice is to draw conclusions about …

Physics 315 (Medical Physics), Ronald Koder

Open Educational Resources

No abstract provided.

Physics 422 (Biophysics), Ronald Koder

Open Educational Resources

No abstract provided.

Nanoscale Hybrid Electrolytes With Viscosity Controlled Using Ionic Stimulus For Electrochemical Energy Conversion And Storage, Sara T. Hamilton, Tony G. Feric, Sahana Bhattacharyya, Nelly M. Cantillo, Steven G. Greenbaum, Thomas A. Zawodzinski, Ah-Hyung Alissa Park

Publications and Research

As renewable energy is rapidly integrated into the grid, the challenge has become storing intermittent renewable electricity. Technologies including flow batteries and CO 2 conversion to dense energy carriers are promising storage options for renewable electricity. To achieve this technological advancement, the development of next generation electrolyte materials that can increase the energy density of flow batteries and combine CO 2 capture and conversion is desired. Liquid-like nanoparticle organic hybrid materials (NOHMs) composed of an inorganic core with a tethered polymeric canopy (e.g., polyetheramine (HPE)) have a capability to bind chemical species of interest including CO 2 and redox-active species. …

Monte Carlo, Molecular Dynamics And Network Analysis Of The Gramicidin Water Channel And Proton Transfer Pathways To Qb In Photosynthetic Reaction Centers, Yingying Zhang

Dissertations, Theses, and Capstone Projects

Water molecules play a key role in all biochemical processes. They help define the shape of proteins, and they are reactant or product in many reactions and are released as ligands are bound. They facilitate transfer of protons through transmembrane proton channel, pump and transporter proteins. Continuum electrostatics (CE) force fields such as used in MCCE (Multi-Conformation Continuum Electrostatics) capture electrostatic interactions in biomolecules with an implicit solvent, to give the averaged solvent water equilibrium properties. Hybrid CE methods can use explicit water molecules within the protein surrounded by implicit solvent. These hybrid methods permit the study of explicit hydrogen …

Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang

Dissertations, Theses, and Capstone Projects

Nature usually divides complex systems into smaller building blocks specializing in a few tasks since one entity cannot achieve everything. Therefore, self-assembly is a robust tool exploited by Nature to build hierarchical systems that accomplish unique functions. The cell membrane distinguishes itself as an example of Nature’s self-assembly, defining and protecting the cell. By mimicking Nature’s designs using synthetically designed self-assemblies, researchers with advanced nanotechnological comprehension can manipulate these synthetic self-assemblies to improve many aspects of modern medicine and materials science. Understanding the competing underlying molecular interactions in self-assembly is always of interest to the academic scientific community and industry. …

Protein Motifs For Proton Transfers That Build The Transmembrane Proton Gradient, Divya Kaur, Umesh Khaniya, Yingying Zhang, M. R. Gunner

Publications and Research

Biological membranes are barriers to polar molecules, so membrane embedded proteins control the transfers between cellular compartments. Protein controlled transport moves substrates and activates cellular signaling cascades. In addition, the electrochemical gradient across mitochondrial, bacterial and chloroplast membranes, is a key source of stored cellular energy. This is generated by electron, proton and ion transfers through proteins. The gradient is used to fuel ATP synthesis and to drive active transport. Here the mechanisms by which protons move into the buried active sites of Photosystem II (PSII), bacterial RCs (bRCs) and through the proton pumps, Bacteriorhodopsin (bR), Complex I and Cytochrome …

Alternative View Of Oxygen Reduction On Porous Carbon Electrocatalysts: The Substance Of Complex Oxygen-Surface Interactions, Giacomo De Falco, Marc Florent, Jacek Jagiello, Yongqiang Cheng, Luke L. Daemen, Anibal J. Ramirez-Cuesta, Teresa J. Bandosz

Publications and Research

Electrochemical oxygen reduction reaction (ORR) is an important energy-related process requiring alternative catalysts to expensive platinum-based ones. Although recently some advancements in carbon catalysts have been reported, there is still a lack of understanding which surface features might enhance their efficiency for ORR. Through a detailed study of oxygen adsorption on carbon molecular sieves and using inelastic neutron scattering, we demonstrated here that the extent of oxygen adsorption/interactions with surface is an important parameter affecting ORR. It was found that both the strength of O2 physical adsorption in small pores and its specific interactions with surface ether functionalities in the …

Using The Marcus Inverted Region And Artificial Cofactors To Create A Charge Separated State In De Novo Designed Proteins, Eskil Me Andersen

Dissertations, Theses, and Capstone Projects

To create an efficient de novo photosynthetic protein it is important to create long lived charge separated states. Achieving stable charge separation leads to an increase in the efficiency of the photosynthetic reaction which in turn leads to higher yields of end products, such as biofuels, electrical charge, or synthetic chemicals. In an attempt to create charge separated states in de novo proteins we hypothesized that we could engineer the free energy gaps in the proteins from excited primary donor (PD) to acceptor (A), and A back to ground state PD such that the forward electron transfer (ET) would be …

Frozen In Time: A Numerical Modeling Approach To The Study Of Ice Bearing Planetesimals Through Carbonaceous Chondrites, Jasmine M. Bayron

Dissertations, Theses, and Capstone Projects

Icy planetesimals are significant objects of study for meteoritics, planetary science, and astrobiology due to their connections to the origins of life and liquid water on Earth. An existing closed system aqueous alteration model was adapted to simulate several scenarios involving early Solar System geologic processes occurring in an icy planetesimal interior. The model described in this work has been developed not only to test the validity of constraints currently thought to apply to CM1 parent bodies, but to directly compare the implications of these constraints for the isotopic composition and the modal mineralogy of carbonaceous chondrites. Isotopic ratios of …

Mechanism Of Action Of Dihydropteridine Reductase, Gabriela Arias De La Rosa

Dissertations, Theses, and Capstone Projects

Human dihydropteridine reductase is an enzyme that transfers a hydride from NADH to reduce quinonoid 7,8-dihydropterin (qBH₂) to 5,6,7,8-tetrahydropterin (BH₄), which is a cofactor important in the production of neurotransmitters.DHPR deficiency causes a drastic form of the neurological genetic disease phenylketonuria (PKU) that does not benefit from a phenylalanine-free diet.From site-directed mutagenesis studies, mostly on Rat DHPR, we know that certain residues are important for cofactor binding, substrate binding, and hydride transfer; however, there are still some questions about how DHPR works, particularly, because there is not a crystal structure of the tertiary complex: What is …

Circuits With Broken Fibration Symmetries Perform Core Logic Computations In Biological Networks, Ian Leifer, Flaviano Morone, Saulo D. S. Reis, José S. Andrade Jr., Mariano Sigman, Hernán A. Makse

Publications and Research

We show that logic computational circuits in gene regulatory networks arise from a fibration symmetry breaking in the network structure. From this idea we implement a constructive procedure that reveals a hierarchy of genetic circuits, ubiquitous across species, that are surprising analogues to the emblematic circuits of solid-state electronics: starting from the transistor and progressing to ring oscillators, current-mirror circuits to toggle switches and flip-flops. These canonical variants serve fundamental operations of synchronization and clocks (in their symmetric states) and memory storage (in their broken symmetry states). These conclusions introduce a theoretically principled strategy to search for computational building blocks …

Proton Pumping Mechanism In Cytochrome C Oxidase, Xiuhong Cai

Dissertations, Theses, and Capstone Projects

Cytochrome c Oxidase (CcO), is the terminal electron acceptor in the membrane bound aerobic respiratory chain. It reduces O₂ to water. The energy released by this reaction is stored by pumping protons from the high pH, N-side of the membrane to the low pH, P-side. The generated proton gradient provides the motive force for synthesis of ATP by the ATP synthase.

Building a proton gradient across the membrane requires that proton transport must occur along controllable proton pathways to prevent proton leakage to the N-side. It has been suggested that CcO function requires proton transfer channels in both the …

Fibration Symmetries Uncover The Building Blocks Of Biological Networks, Flaviano Morone, Ian Leifer, Hernán A. Makse

Publications and Research

A major ambition of systems science is to uncover the building blocks of any biological network to decipher how cellular function emerges from their interactions. Here, we introduce a graph representation of the information flow in these networks as a set of input trees, one for each node, which contains all pathways along which information can be transmitted in the network. In this representation, we find remarkable symmetries in the input trees that deconstruct the network into functional building blocks called fibers. Nodes in a fiber have isomorphic input trees and thus process equivalent dynamics and synchronize their activity. Each …

Magnetic Resonance Studies Of Free Radicals Generation And Their Impact In Different Polymers, Sunita Humagain

Dissertations, Theses, and Capstone Projects

Studies of free radicals in the physics, chemistry, biology, and materials science have contributed to advancements in those fields. The presence of radicals can damage the material and system in some instances and, in some cases, they may enhance the property of the material as well. Knowledge of free radical transformations helps in resilience of certain polymers and inhibition of the oxidation of food and medicine. In this thesis, using the magnetic resonance techniques, EPR and NMR, the generation of free radicals and their effect on the structure of the material is being studied.

Kapton Polyimide (PI, Kapton®) used in …

Supercharged Models Of Intrinsically Disordered Proteins And Their Utility In Sensing, Peter J. Schnatz

Dissertations, Theses, and Capstone Projects

In this thesis I show that greatly increasing the magnitude of a protein’s net charge using surface supercharging transforms that protein into a ligand-gated or counterion-gated conformational molecular switch. To demonstrate this I first modified the designed helical bundle hemoprotein H4 using simple molecular modeling, creating a highly charged protein which both unfolds reversibly at low ionic strength and undergoes the ligand-induced folding transition commonly observed in signal transduction by intrinsically disordered proteins in biology. Due to the high surface charge density, ligand binding to this protein is allosterically activated by low concentrations of divalent cations and the polyamine spermine. …

Pregnancy Induced Alterations Of Reproductive Tract Collagen And Elastin In A Murine Model, Basant K. Dhital

Dissertations, Theses, and Capstone Projects

This thesis reports on structural and dynamical modifications of reproductive tract elastin and collagen as a function of parity. Pelvic floor dysfunction, including pelvic organ prolapse (POP) is a major concern affecting female health worldwide, leading to surgeries costing billions of dollars annually. Collagen, elastic fibers, and proteoglycans are major extracellular matrix (ECM) components found in connective tissues. Vaginal child birth, advancing age, and disruption or dysfunction of connective tissue are major risk factors of POP. In the female reproductive tract, the assembly of elastic fibers is crucial for the pelvic floor support. Any disturbance in the synthesis, assembly, and …

Information Content, Charge Transport Properties, And Computational Capacities Of Proteins, Joseph Murphy Brisendine Jr.

Dissertations, Theses, and Capstone Projects

This thesis is the beginning of an attempt to build a coherent theory of the properties of proteins based in information theory and the duality of information theory and nonequilibrium thermodynamics. Throughout, we will adopt the viewpoint that information can act as a thermodynamic potential, which is necessary to understand how biological processes are both enabled and constrained by the laws of thermodynamics. Understanding information as a form of thermodynamic potential also clarifies the description of proteins and other biological macromolecules as “molecular machines”: meso-scale structures with emergent causal powers which perform work on their environments by irreversibly dissipating energy …

Stochastic Resonance In A Proton Pumping Complex I Of Mitochondria Membranes, Davneet Kaur, Ilan Filonenko, Lev Mourokh, Cornelius Fendler, Robert H. Blick

Publications and Research

We make use of the physical mechanism of proton pumping in the so-called Complex I within mitochondria membranes. Our model is based on sequential charge transfer assisted by conformational changes which facilitate the indirect electron-proton coupling. The equations of motion for the proton operators are derived and solved numerically in combination with the phenomenological Langevin equation describing the periodic conformational changes. We show that with an appropriate set of parameters, protons can be transferred against an applied voltage. In addition, we demonstrate that only the joint action of the periodic energy modulation and thermal noise leads to efficient uphill proton …

Continuum Electrostatics Analysis Of The Kok Cycle Of Photosystem Ii, Witold Szejgis

Dissertations, Theses, and Capstone Projects

The Kok cycle is catalytic process by which the oxygen-evolving complex (OEC) of photosystem II (PSII) oxidizes two water molecules forming oxygen. Four OEC oxidation states (S₀ to S₃) in the Kok cycle precede the final product formation in the S₄ state. Here a semi-empirical classical electrostatics analysis is applied to S₀ to S₃ states of the OEC is used to estimate the electrochemical midpoints for each S-state transition and the proton loss coupled to oxidation. To account for geometrical rearrangement within the cluster during Kok cycle optimized QM/MM geometries are used for each …

Second Harmonic Generation – A Novel Approach In Retinal Imaging, Denis Y. Sharoukhov

Dissertations, Theses, and Capstone Projects

Here we present the utilization of Second Harmonic Generation (SHG) for label-free imaging of microtubules (MTs) in the retinal nerve fiber layer (RNFL). MTs are an important part of axonal cytoskeleton, providing structural support and serving as a railroad in intracellular transport. We demonstrate the application of SHG microscopy to the following studies: 1) Can changes in MT conformation be detected when treated with a stabilizing drug (Taxol); 2) if disruption in MT precedes loss of axons in a mouse model of glaucoma (DBA/2J); and 3) if elevated levels of intraocular pressure affect MT integrity. Our results validate SHG imaging …

Rules And Mechanisms For Efficient Two-Stage Learning In Neural Circuits, Tiberiu Teşileanu, Bence Ölveczky, Vijay Balasubramanian

Publications and Research

Trial-and-error learning requires evaluating variable actions and reinforcing successful variants. In songbirds, vocal exploration is induced by LMAN, the output of a basal ganglia-related circuit that also contributes a corrective bias to the vocal output. This bias is gradually consolidated in RA, a motor cortex analogue downstream of LMAN. We develop a new model of such two-stage learning. Using stochastic gradient descent, we derive how the activity in ‘tutor’ circuits (e.g., LMAN) should match plasticity mechanisms in ‘student’ circuits (e.g., RA) to achieve efficient learning. We further describe a reinforcement learning framework through which the tutor can build its teaching …

Classical Transport In Disordered Systems, Antonios Papaioannou

Dissertations, Theses, and Capstone Projects

This thesis reports on the manifestation of structural disorder on molecular transport and it consists of two parts. Part I discusses the relations between classical transport and the underlying structural complexity of the system. Both types of molecular diffusion, namely Gaussian and non-Gaussian are presented and the relevant time regimes are discussed. In addition the concept of structural universality is introduced and connected with the diffusion metrics. One of the most robust techniques for measuring molecular mean square displacements is magnetic resonance. This method requires encoding and subsequently reading out after an experimentally controlled time, a phase ϕ to the …

A Principle Of Economy Predicts The Functional Architecture Of Grid Cells, Xue-Xin Wei, Jason Prentice, Vijay Balasubramanian

Publications and Research

Grid cells in the brain respond when an animal occupies a periodic lattice of ‘grid fields’ during navigation. Grids are organized in modules with different periodicity. We propose that the grid system implements a hierarchical code for space that economizes the number of neurons required to encode location with a given resolution across a range equal to the largest period. This theory predicts that (i) grid fields should lie on a triangular lattice, (ii) grid scales should follow a geometric progression, (iii) the ratio between adjacent grid scales should be √e for idealized neurons, and lie between 1.4 and 1.7 …

Wave Function For Harmonically Confined Electrons In Time-Dependent Electric And Magnetostatic Fields, Hong-Ming Zhu, Jin-Wang Chen, Xiao-Yin Pan, Viraht Sahni

Publications and Research

We derive via the interaction “representation” the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field—the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement – the uniform electron gas – the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKTwave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide …