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Full-Text Articles in Physical Sciences and Mathematics

Substituted Bis(Beta-Diketones) For Molecular Squares, Jace Sandifer Jan 2009

Substituted Bis(Beta-Diketones) For Molecular Squares, Jace Sandifer

LSU Master's Theses

Our group has been synthesizing porous supramolecular metal-organic molecules using multidentate β-diketones as ligands. For example, m-phenylenebis(acetylacetone) (m-pbaH2, 1) and m-phenylenebis(dipropionylmethane) (m-pbprH2, 2) were readily converted to the molecular squares Cu4(m-pba)4 (6) and Cu4(m-pbpr)4 (7), which bind guests such as 4,4’-bpy and C60.1 However, 6 and 7 are only soluble in a few solvents, limiting their use in practical applications. It is therefore necessary to derivatize the ligand with different functional groups in order to improve solubility and adjust host-guest properties. Simple alkoxy derivatives should prove useful in testing this idea as they would be relatively chemically inert and should …


Hydrodynamic Response To Cold Fronts Along The Louisiana Coast, Zhixuan Feng Jan 2009

Hydrodynamic Response To Cold Fronts Along The Louisiana Coast, Zhixuan Feng

LSU Master's Theses

Cold fronts play important roles in flushing water out of the Louisiana estuaries. This study is aimed at examining the impact of cold front passages on the hydrodynamics in autumn-winter-spring of 2006-2007, and tries to determine the geographic difference, correlation and relative importance of winds, tides, and river discharge on water level variability and flow field. The amplitude spectra of water level reveal that diurnal tides dominate most stations. Areas west of 91°W have relatively high semidiurnal tides. The subtidal fluctuations are mainly wind-driven. Only the station in the Atchafalaya River shows obvious response to the spring flood of the …


Segmented Field Electron Conformal Therapy With An Electron Multi-Leaf Collimator, John Gordon Eley Jan 2009

Segmented Field Electron Conformal Therapy With An Electron Multi-Leaf Collimator, John Gordon Eley

LSU Master's Theses

Purpose: The purpose of this work was to investigate the potential of a prototype electron multi-leaf collimator (eMLC) to deliver segmented-field electron conformal therapy (ECT) and to improve dose homogeneity to the planning target volume (PTV) by feathering the abutting edge of the higher energy electron fields. Methods: Software was developed to define the eMLC leaf positions that most closely fit a general field shape. Electron beams (6-20 MeV) using a prototype eMLC were commissioned for the pencil beam dose algorithm in the Pinnacle treatment planning system. A discrete (5-step) Gaussian edge spread function was used to match electron dose …


Project-Based High School Geometry, Danica Le'trice Robinson Jan 2009

Project-Based High School Geometry, Danica Le'trice Robinson

LSU Master's Theses

Project-based learning (PBL) is an instructional strategy that allows students the autonomy to learn, explore and investigate throughout the learning process by means of projects. Many educators have seen the need for such a strategy in the classroom as a remedy for motivating students, showing relevance of student’s education to everyday life, preparing students for college and the work force, and the dire need for students to develop critical thinking skills to encourage future success. In my thesis I will define project-based learning, discuss its characteristics, compare PBL to traditional teaching methods and reflect on my experiences with project-based learning …


Design, Fabrication, And Operation Of Two Broadband Force Balance Seismometers, Andrew Weber Jan 2009

Design, Fabrication, And Operation Of Two Broadband Force Balance Seismometers, Andrew Weber

LSU Master's Theses

The measurement of ground motion is important for a wide range of fields. In physics, advanced experiments can involve precise positioning of components. In civil engineering, engineers need to know the characteristics of ground motion to better design large scale structures, and the study of ground motion form distant earth quakes help geologists understand the structure and dynamics of the earth. Each application requires instruments of different specifications. In this thesis I describe the design, fabrication, assembly, and operation of two broad band force balance seismometers and the associated control software. The design, control elements, and methods used in this …


Applying The Isotope Pairing Technique To Evaluate How Water Temperature And Habitat Type Influence Denitrification Estimates In Breton Sound, Louisiana, Peter L. Lenaker Jan 2009

Applying The Isotope Pairing Technique To Evaluate How Water Temperature And Habitat Type Influence Denitrification Estimates In Breton Sound, Louisiana, Peter L. Lenaker

LSU Master's Theses

The upper Breton Sound estuary was hydrologically reconnected to the Mississippi River via the Caernarvon freshwater diversion structure in 1991. The Caernarvon structure can provide controlled freshwater pulses to the upper Breton Sound estuarine ecosystem, replicating historic freshwater pulsed events, although the original authorization was to control salinity isohalines at specific locations in the estuary. However, unlike historic freshwater pulsed events prior to the construction of levees, the current freshwater pulse contains an unprecedented amount of inorganic nitrogen, predominately as nitrate (annual average 71.4 µM NO3-). Denitrification is a microbial process, which can potentially remove excess nitrate entering coastal Louisiana …


Source(S) Of Salinity In The Mississippi River Alluvial Aquifer, Iberville Parish, Louisiana, Stephanie Erin Welch Jan 2009

Source(S) Of Salinity In The Mississippi River Alluvial Aquifer, Iberville Parish, Louisiana, Stephanie Erin Welch

LSU Master's Theses

The Mississippi River Alluvial Aquifer extends from Southern Illinois to the mouth of the Mississippi and is comprised of fluvial sands and gravels of Late Pleistocene age. Several areas of the aquifer in Arkansas, Mississippi, and Louisiana are affected by elevated levels of salinity. One such area occurs in Iberville Parish, LA, where the aquifer is 150-240 m in thickness and is capped by 23-38 m of clay. Recharge of the aquifer from the Mississippi River on the east is fresh, but salinity is high in the western portions of the aquifer and chloride levels are as high as 1,000 …


Neurotoxin In A Louisiana Estuary: Quantitative Analysis Of Domoic Acid In Gulf Menhaden (Brevoortia Patronus) And Qualitative Modeling Of Links In A Shark Nursery, Ross Del Rio Jan 2009

Neurotoxin In A Louisiana Estuary: Quantitative Analysis Of Domoic Acid In Gulf Menhaden (Brevoortia Patronus) And Qualitative Modeling Of Links In A Shark Nursery, Ross Del Rio

LSU Master's Theses

Harmful algal blooms are an increasing problem for coastal waters world-wide. The diatom genus, Pseudo-nitzschia, is of particular concern in Louisiana, due to the potential for several species to produce the neurotoxin domoic acid (DA). While trophic transfer of DA to consumers has repeatedly occurred along the California coast, little is known about trophic transfer of recently detected DA in the Gulf of Mexico. In this study, the presence of DA in gulf menhaden (Brevoortia patronus) and the potential for trophic transfer to higher order consumers was investigated. In addition, the effects of this transfer and other algal toxins that …


Your Land Is My Land: Exploring Land Policy In Tangerang, Indonesia Using Kingdon's Multiple Streams Model, Milla Budiarto Jan 2009

Your Land Is My Land: Exploring Land Policy In Tangerang, Indonesia Using Kingdon's Multiple Streams Model, Milla Budiarto

LSU Master's Theses

Indonesia is the world’s largest archipelagic country comprised of over 17, 000 islands with more than 300 ethnic groups and more than 250 different ethnic languages spoken. Due to its land mass size and multifaceted culture, land policy in this country has been ineffective and inadequate in addressing some of the land affairs. One of the indicators of effective land policy is land tenure security, where land dispute incidence is a function of it. Given that the government has very minimal guarantee for land tenure security in this nation, land disputes are inevitable and very common. By the end of …


Comparison Of Helical Tomotherapy And Mixed Beam Treatment Plans For Superficial Head And Neck Cancers, Olivier C. Blasi Jan 2009

Comparison Of Helical Tomotherapy And Mixed Beam Treatment Plans For Superficial Head And Neck Cancers, Olivier C. Blasi

LSU Master's Theses

Purpose: To compare helical tomotherapy (HT) with mixed beam therapy (electron and IMRT) plans for superficial parotid gland and nasal cavity tumors. Methods: Mixed beam and HT dose plans were developed for five patients with superficial tumors (planning target volume or PTV < 5.5 cm depth), three with parotid gland tumors and two with nasal cavity tumors. Seven mixed beam plans included a 5 or 7-field photon IMRT plan optimized on top of a single en-face 16 or 20 MeV electron beam dose distribution. The ratio of photon to electron beam weights (at depth R100) were 1:0 (IMRT only), 2:1, 1:1, 1:2, 1:3, 1:4, and 0:1 (electrons only). Planning objectives for HT plans were set as closely as possible to those in the mixed beam plans, and were determined using our clinical planning protocol for head and neck cancers. The resulting dose distribution from each plan was evaluated using dose-volume quantities, tumor control probability (TCP), normal tissue complication probability (NTCP), and a clinical evaluation by a radiation oncologist. Results: In general, the HT plans showed better target coverage and dose homogeneity index (DHI) than the mixed beam plans. For the parotid patients, the DHI improved an average of 0.056 and 0.035 for the nasal cavity patients compared to the mixed beam plan. TCP was comparable in all patients. NTCP for the mixed beam plan was generally lower or comparable to HT with the largest improvements seen in the contralateral parotid, eye, and lens. Also, the mixed beam plans yielded more favorable PTV and normal tissue results for a single shallow uniform PTV using a heavier weighted electron to IMRT ratio (1:3 or 1:4 ratio of electron to IMRT). Conclusions: The study showed that while HT plans had better target coverage and dose homogeneity, the mixed beam plans (electron and IMRT) had comparable tumor control probability and have the potential for improving NTCP for distal normal tissue for superficial uniform PTVs.


Supercritical Fluid Extraction And Analysis Of Plant Oils, Tianchuan Du Jan 2009

Supercritical Fluid Extraction And Analysis Of Plant Oils, Tianchuan Du

LSU Master's Theses

Supercritical fluid extraction (SFE) of oxeye daisy (Chrysanthemum leucanthemum L.) seed, heartwood of Port-Orford cedar (POC) (Chamaecyparis lawsoniana), Alaska yellow cedar (AYC) (Chamaecyparis nootkatensis), and Eastern red cedar (ERC) (Juniperus virginiana L), and Chinese tallow (Sapium sebiferum L. Roxb. ) seed was investigated in this study and compared with other extraction methods. For the oxeye daisy seed extraction, Soxhlet extraction (SE) with hexane, microwave assisted extraction (MAE), and supercritical fluid extraction (SFE) were conducted. The results showed that as the extraction temperature decreased from 100 °C, the extraction rate increased until 30 °C using SFE. With an increase of extraction …


Populations Of Vibrio Vulnificus And Vibrio Parahaemolyticus In Breton Sound And Barataria Bay, Brian William Matherne Jan 2009

Populations Of Vibrio Vulnificus And Vibrio Parahaemolyticus In Breton Sound And Barataria Bay, Brian William Matherne

LSU Master's Theses

Vibrio vulnificus and Vibrio parahaemolyticus are halophilic gram-negative bacteria that are found in warm coastal waters. These two species are the leading cause of fatal shellfish poisoning. The objective of this study was to determine the population dynamics of V. vulnificus and V. parahaemolyticus as impacted by temperature and salinity in Breton Sound and Barataria Bay of Louisiana. Water samples were collected from each water body along s salinity gradient transect monthly from September 2007 through July 2009. Furthermore, from March 2008 through July 2009 sediment and live oyster samples were collected exclusively from the Breton Sound. The population of …


Certification: Implications For Sustainable Forest Management And Timber Export Trade In Ghana, Abraham Baffoe Jan 2009

Certification: Implications For Sustainable Forest Management And Timber Export Trade In Ghana, Abraham Baffoe

LSU Master's Theses

Forestry is a major contributor to the Ghanaian economy and has the potential to increase its contribution if a number of challenges are overcome. Over the past 15 years, Ghana has modified its forest policies, laws, and regulations, but still faces serious challenges with illegal logging and unsustainable forest management. At the same time, Ghana’s major wood product trading partner, the European Union (EU), is requesting that Ghana, under the Voluntary Partnership Agreement (VPA), ensures that wood products from Ghana to the EU are legally produced. Additionally, several EU wood product importers have requested their suppliers in Ghana to meet …


The Use Of The Online Tutorial And Assessment System, Mathxl, In Teaching Of Algebra I, Darlene Noble Ford Jan 2009

The Use Of The Online Tutorial And Assessment System, Mathxl, In Teaching Of Algebra I, Darlene Noble Ford

LSU Master's Theses

The integration of web based learning tools into the teaching of mathematics holds much promise for engaging middle and high school students. The purpose of this thesis is to report about my experiences regarding the effectiveness of using an online homework, tutorial and assessment system as part of two of the six Algebra I math classes I taught in the 2008-2009 school year at Sherwood Middle Academic Magnet School in East Baton Rouge Parish. Comparing the two sets of classes I found that such online systems offer many potential advantages to educators, such as the ability to provide instantaneous feedback, …


The Effects Of Bait Type, Trap-Soak Duration, And Trap Modification On Harvest Of Red Swamp Crawfish, David C. Hardee Jan 2009

The Effects Of Bait Type, Trap-Soak Duration, And Trap Modification On Harvest Of Red Swamp Crawfish, David C. Hardee

LSU Master's Theses

The effects of bait type, trap-soak duration, and a trap entrance modification were evaluated from February through May 2008 in a 1.29 ha crawfish (red swamp crawfish, Procambarus clarkii) pond in southwest Louisiana. Commercial pyramid traps with three entrance funnels, 1.9-cm square-mesh vinyl-coated welded metal wire, were used. In trial 1, crawfish catch was evaluated in traps baited with Atlantic menhaden (Brevoortia tyrannus), a formulated dry bait, or a menhaden+formulated bait mixture, each at 24-h and 48-h soak durations. In trial 2, the escape of marked crawfish was evaluated in the presence or absence of bait at 24-h and 48-h …


Improved Seismic Isolation For The Laser Interferometer Gravitational Wave Observatory With Hydraulic External Pre-Isolator System, Shyang Wen Jan 2009

Improved Seismic Isolation For The Laser Interferometer Gravitational Wave Observatory With Hydraulic External Pre-Isolator System, Shyang Wen

LSU Doctoral Dissertations

LIGO hosts the world’s most sensitive GW detectors capable of detecting strain of h=10-22 at 100-200Hz. To maximize the amount of useful scientific results LIGO generates, it is necessary to operate the instrument uninterruptedly. However, for ground-based detectors, this is not possible without isolating it from the environmental disturbances, which in most cases is predominated by seismic noise. We examined the recent seismic noise records at LLO and LHO, and found the seismic noise at both sites had decreased from Oct. 1, 2003 to Oct. 1, 2006. No long term trend can be derived from the there-year data studied, however …


Toxicological Monitoring And Protocol Development For Abandoned Pipeline Removal In Louisiana, Forest Christopher Wootten Jan 2009

Toxicological Monitoring And Protocol Development For Abandoned Pipeline Removal In Louisiana, Forest Christopher Wootten

LSU Master's Theses

Oil/Gas extraction have left Louisiana with a legacy of abandoned infrastructure across the State. Presently, the State has developed guidelines for the removal of abandoned vessels and abandoned on shore facilities. No such guidelines exist, however, for the network of abandoned pipelines present throughout the coastal zone of Louisiana. A pipeline removal was simulated in Lake Calcasieu, LA. The site was chosen because of the presence of many abandoned pipelines and previous work done on sight to remove the on shore infrastructure. In addition, the Calcasieu is an industrial water body, with potentially hazardous pollutants sequestered in the sediments of …


The Segal-Bargmann Transform On Inductive Limits Of Compact Symmetric Spaces, Keng Wiboonton Jan 2009

The Segal-Bargmann Transform On Inductive Limits Of Compact Symmetric Spaces, Keng Wiboonton

LSU Doctoral Dissertations

We construct the Segal-Bargmann transform on the direct limit of the Hilbert spaces $\{L^2(M_n)^{K_n}\}_n$ where $\{M_n = U_n/K_n\}_n$ is a propagating sequence of symmetric spaces of compact type with the assumption that $U_n$ is simply connected for each $n$. This map is obtained by taking the direct limit of the Segal-Bargmann tranforms on $L^2(M_n)^{K_n}, \ n = 1,2,...$. For each $n$, let $\widehat{U_n}$ be the set of equivalence classes of irreducible unitary representations of $U_n$ and let $\widehat{U_n/K_n} \subseteq \widehat{U_n}$ be the set of $K_n$-spherical representations. The definition of the propagation gives a nice property allowing us to embed $\widehat{U_n/K_n}$ …


M. Effects Of Land Use And Habitat On Stream Fish Assemblages In Tributaries Of The Lower Bogue Chitto Watershed, Washington Parish, Louisiana, Brian Michael Ward Jan 2009

M. Effects Of Land Use And Habitat On Stream Fish Assemblages In Tributaries Of The Lower Bogue Chitto Watershed, Washington Parish, Louisiana, Brian Michael Ward

LSU Master's Theses

My research focused on how fish communities are responding to watershed land use and instream habitat in tributaries of the Lower Bogue Chitto River. To address this question I electrofished and seined 10 sites in four tributaries of the Bogue Chitto River a total of 4 times each over the course of 15 months in 2007 and 2008. I characterized habitat by measuring water flow, water depth, substrate size, woody debris, temperature, and dissolved oxygen, and quantified heterotrophic plate counts, nutrients, and chlorophyll a concentrations at the end of the sampling period each year. Watershed land cover was measured with …


Rate Of Change With Applications In Physics Problems, Maria Ludu Jan 2009

Rate Of Change With Applications In Physics Problems, Maria Ludu

LSU Master's Theses

In this thesis we approach the concept of Rate of Change as a mathematical model, and we apply it to a few physics problems. Its main goal is to help students to bridge concepts form mathematical models and the real life applications. We begin with a review of measurements, proportionality and similarity based on Euclidean geometry; then, we review linear and affine functions, and we introduce a mathematical model for the average and instantaneous rate of change. This mathematical model is applied to problems from physics following the four representations of functions: verbal, algebraic, tabular and graphical. By doing so, …


Efforts Of Coating And Testing High Aspect Ratio Microfabricated Nickel Gas Chromatography Columns, Arun Kumar K Paga Jan 2009

Efforts Of Coating And Testing High Aspect Ratio Microfabricated Nickel Gas Chromatography Columns, Arun Kumar K Paga

LSU Master's Theses

Gas chromatography (GC) is a widely used analytical technique, with applications in the chemical process industry, oil exploration, environmental monitoring, purification of substances, and general organic compound analysis. Although traditional GC’s are widely used they have their own disadvantages like high power consumption and long times for analysis. Several laboratories are working on the miniaturization of GC’s for rapid and onsite chemical analysis. Many researchers are currently working on the development of microfabricated columns for realizing a hand held GC sensor. Microfabricated nickel columns have been manufactured by Center for Advanced Microstructures & devices (CAMD), Baton Rouge. The columns are …


Tokai To Kamioka: A 2nd Generation Long Baseline Neutrino Experiment, Jessica Danielle Brinson Jan 2009

Tokai To Kamioka: A 2nd Generation Long Baseline Neutrino Experiment, Jessica Danielle Brinson

Honors Theses

No abstract provided.


Some Results On Cubic Graphs, Evan Morgan Jan 2009

Some Results On Cubic Graphs, Evan Morgan

LSU Doctoral Dissertations

Pursuing a question of Oxley, we investigate whether the edge set of a graph admits a bipartition so that the contraction of either partite set produces a series-parallel graph. While Oxley's question in general remains unanswered, our investigations led to two graph operations (Chapters 2 and 4) which are of independent interest. We present some partial results toward Oxley's question in Chapter 3. The central results of the dissertation involve an operation on cubic graphs called the switch; in the literature, a similar operation is known as the edge slide. In Chapter 2, the author proves that we can transform, …


Homological Width And Turaev Genus, Adam Lowrance Jan 2009

Homological Width And Turaev Genus, Adam Lowrance

LSU Doctoral Dissertations

Khovanov homology and knot Floer homology are generalizations of the Jones polynomial and the Alexander polynomial respectively. They are bigraded Z-modules, and their underlying polynomials are recovered by taking the graded Euler characteristic. The two homologies share many characteristics, however their relationship has yet to be fully understood. In both Khovanov homology and knot Floer homology, the two gradings can be combined into a single diagonal grading. Homological width is a measure of the support of the homology with respect to the diagonal grading. In this thesis, we show that the homological width of Khovanov homology and knot Floer homology …


Matter Sources Interacting With A Black Hole: Dynamics And Observable Signatures, Miguel Megevand Jan 2009

Matter Sources Interacting With A Black Hole: Dynamics And Observable Signatures, Miguel Megevand

LSU Doctoral Dissertations

Dynamical systems involving black holes are one of the most promising sources of detectable gravitational waves. Additionally, one expects strong electromagnetic signals whenever matter sources are present. In this dissertation, we study different astrophysical scenarios pertaining the interaction of matter with a black hole. We first investigate the possibility to localize scalar field configurations surrounding a (dynamic) black hole. The analytical study is illustrated by performing numerical simulations that show the evolution of a Klein-Gordon-like scalar field shell surrounding a black hole. Second, we present a method to estimate the gravitational wave frequency at the end of the inspiral phase …


Proxy Records Of Paleohurricanes For The Western And Southern Caribbean, Terrence Allen Mccloskey Jan 2009

Proxy Records Of Paleohurricanes For The Western And Southern Caribbean, Terrence Allen Mccloskey

LSU Doctoral Dissertations

This dissertation evaluates the hypothesis that hurricane activity levels in the North Atlantic during the late Holocene have been driven by latitudinal movements of the North Atlantic circulation system. Multi-millennial sedimentary proxy records, based on the occurrence of overwash clastic layers, provide clear evidence of abruptly alternating periods of hurricane landfall frequency for Nicaragua and Belize. Three Belizean transects exhibit an Active period (hyperactivity) occurring from ~2000-6000 cal yr BP, although dating is inconsistent across the transects. An Active period covering the last 500 years is found at one location. The Nicaraguan record, derived from three transects covering >90 km …


Applying Scanning Probe Microscopy For The Investigation Of Molecular Self-Assembly Mechanisms And Properties Of Designed Nanomaterials, Algernon Tremayne Kelley Jan 2009

Applying Scanning Probe Microscopy For The Investigation Of Molecular Self-Assembly Mechanisms And Properties Of Designed Nanomaterials, Algernon Tremayne Kelley

LSU Doctoral Dissertations

Scanning probe microscopy (SPM) for conducting surface characterizations of nanomaterials and molecular self-assembly processes is emerging as an important contribution in nanotechnology, especially towards the design of molecular electronic devices. Another area of importance is the characterization of the properties of nanomaterials for fundamental understanding of structure-function inter-relationships. Understanding the properties and behavior of molecules and finding approaches to control surface self-organization through nanolithography provides essential information for the development of workable applications for nanotechnology. This dissertation describes the methodologies of AFM for characterizing molecules and nanostructures produced with scanning probe lithography (SPL). Automated software for nanografting and nanoshaving produce …


Role Of Shelf Morphology In Grounding-Line Stability: A Numerical Approach, Rhonika Robinson Jan 2009

Role Of Shelf Morphology In Grounding-Line Stability: A Numerical Approach, Rhonika Robinson

LSU Master's Theses

The main concern of this study is to discover how the transition from a shallow to an overdeepened, foredeepened shelf might affect grounding-line translation of the West Antarctic Ice Sheet (WAIS). Deep shelves permit a larger influx of relatively warm Circumpolar Deep Water (CDW), which melts the ice at grounding lines, and thereby, create a potentially unstable situation in which ice retreat may accelerate. Numerical analysis of the responses of marine ice sheets on various shelf profiles confirmed that a change in shelf morphology changes ice sheet dynamics. Ice sheet retreat on an overdeepened, foredeepened shelf is, at least, 3 …


Studies Of States And State Transitions In Low Mass X-Ray Binaries, Charles Bradley Jan 2009

Studies Of States And State Transitions In Low Mass X-Ray Binaries, Charles Bradley

LSU Doctoral Dissertations

We investigate the model of a disk/coronal accretion flow into a black hole. We build a numerical code to ascertain whether the inner regions of an accretion disk in X-ray binaries can transform from a cool standard disk to an advection-dominated flow through the known properties of Coulomb interaction in a two-temperature plasma, taking into account viscous heating, standard radiation processes, and thermal conduction. A hot, diffuse corona covering the whole disk is powered by accretion, but it exchanges energy with the underlying cool disk through radiative interactions and conduction. If the accretion rate is low enough, at some intermediate …


Computational Studies On Fatty Acid Synthesis: From Mechanisms To Drug Design, Matthew Edward Mckenzie Jan 2009

Computational Studies On Fatty Acid Synthesis: From Mechanisms To Drug Design, Matthew Edward Mckenzie

LSU Doctoral Dissertations

The first committed steps of the Fatty Acid synthesis pathway involves the de/carboxylation reactions of biotin. By understanding this step, potential novel antimicrobial agents could be discovered. The current tools of drug discovery can only help the research in finding and modifying potential hits. Finding a lead candidate from these programs are often equated to finding a needle in a haystack, which is due to the many assumptions used in molecular docking. The fundamental reaction kinetics can not be described by these techniques and a detailed study of the decarboxylation reaction is investigated using ab initio molecular dynamics. In this …