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Full-Text Articles in Life Sciences

Cognition And Inflammation In Youth With Perinatal Hiv, Megan Niehaus, Julie Mannarino, Jacob Bolzenius, Tori Frerichs, Robert Paul Sep 2024

Cognition And Inflammation In Youth With Perinatal Hiv, Megan Niehaus, Julie Mannarino, Jacob Bolzenius, Tori Frerichs, Robert Paul

Undergraduate Research Symposium

Background: Perinatally acquired HIV (PHIV) remains a major global health challenge. Approximately 90% of the global population of PHIV reside in low- or middle-income countries (LMICs) where access to antiretroviral therapy (ART) remains incomplete, particularly for PHIV. With PHIV, the brain is exposed to the virus during critical periods of brain development without the immunological benefits from ART. Unlike adults with horizontally acquired HIV whose nadir CD4+ Tcell count is a strong correlate of cognitive difficulties that persist after sustained use of ART, cognitive symptoms among PHIV youth are independent of traditional HIV disease metrics. Prior studies indicate that PHIV …


Characterizing Border Associated Macrophages During Spinal Cord Regeneration, Addison Vogt, Dana Shaw, Mayssa Mokalled Sep 2024

Characterizing Border Associated Macrophages During Spinal Cord Regeneration, Addison Vogt, Dana Shaw, Mayssa Mokalled

Undergraduate Research Symposium

The human central nervous system has limited regenerative ability, with injuries to the spinal cord (SC) often resulting in paralysis. Alternatively, zebrafish have enhanced innate regenerative capacity and regain full motor function following spinal cord injury (SCI). Immune activation following SCI is necessary to provide a permissive environment for tissue repair, but the immune pathways necessary for SC regeneration are not well characterized. In previous data, we have found that while immune activation is persistent into the chronic phases of SCI response in mammals, zebrafish achieve full immune clearance within 48 days post SCI. We hypothesize that one key distinction …


Effects Of Fungal Biopesticide Doses On Mortality In Bumble Bees, Colton Burris Apr 2024

Effects Of Fungal Biopesticide Doses On Mortality In Bumble Bees, Colton Burris

Undergraduate Research Symposium

Agricultural practices often include the use of pesticides to produce meaningful crop yields. While the pesticide may be used to target “pest” insects (e.g. thrips, aphids, whiteflies), it can also have negative effects on important pollinating insects such as bees. Neonicotinoid pesticides have been found responsible for widespread decline in bee biodiversity, and were even banned in Europe (Sgolastra et al. 2020) . Beauveria bassiana, sold as Botanigard, on the other hand, is a fungal biopesticide that is marketed to be a safer alternative for bees, and has been found to have other possibly harmful effects to the inner …


The Revolutionary St. Louis Insane Asylum, Julia Talbert Apr 2024

The Revolutionary St. Louis Insane Asylum, Julia Talbert

Undergraduate Research Symposium

Even with its grand structure on Arsenal Street towering over the city below, few residents of St. Louis and surrounding areas are aware of the grand history or even existence of the St. Louis Insane Asylum. The building is over 150 years old and was a place of hope, failure, strife, and empathy. The asylum had a large impact on St. Louis and provided revolutionary outlooks, unique perspectives, and curious therapies.


Studying The Genes And Conditions That Influence Root Development, Tessa Holtkamp, Hannah Ordonez Webb Jan 2024

Studying The Genes And Conditions That Influence Root Development, Tessa Holtkamp, Hannah Ordonez Webb

Undergraduate Research Symposium

Root development in plants is essential for their survival and understanding how hormones influence their development can explain how plants grow under different circumstances. Researching how Indole-3-butyric acid (IBA), a hormone that induces root production, affects the plant model Arabidopsis thaliana helps explain the hormone's effect in agricultural crop systems. To understand root pathways, we performed assays on mutant lines of Arabidopsis by growing plants on varying concentrations of IBA. For wild-type and mutant lines, phenotyping experiments like branching of roots, lengths of stems, and root length were conducted along with PCR and restriction digest genotyping experiments to compare their …


Effects Of Beauveria Bassiana On The Mortality And Thorax Width Of Bombus Impatiens Colonies, Bri Petty Jan 2024

Effects Of Beauveria Bassiana On The Mortality And Thorax Width Of Bombus Impatiens Colonies, Bri Petty

Undergraduate Research Symposium

Pesticides are widely used to protect against unwanted insects, but risk assessments of the effects on pollinators have traditionally only been applied on an individual level, not a population level. This has allowed many pesticides to be approved without the knowledge of sub-lethal effects, such as life history characteristics and population structure to name a few. The biopesticide BotaniGard, containing the entomopathogenic fungus Beauveria bassiana, has previously been thought to be safe for non-targeted insects, but recent studies have found it to have significant negative effects on pollinators. Such negative effects can include decrease in longevity and odorant responsiveness with …


Comparing Sucrose Preference Between Colonies Of Bombus Impatiens, Kevin R. Corrigan, Becky Hansis-O'Niell, Aimee Sue Dunlap Jan 2024

Comparing Sucrose Preference Between Colonies Of Bombus Impatiens, Kevin R. Corrigan, Becky Hansis-O'Niell, Aimee Sue Dunlap

Undergraduate Research Symposium

Current studies in nectar concentration preference generally take the form of a static laboratory experiment in which a multitude of feeders provide a constant source of nectar in differing concentrations and data is collected on which one is preferred most by bees. Studies like these are important because they seek to gain an understanding of bee foraging patterns. Having a strong biological understanding of these organisms better prepares us to combat issues regarding conservation should they occur. Here, we conduct an analysis on the foraging patterns of two colonies of Bombus impatiens (B. Impatiens) with data gathered from fixed ratio …


Animal Conservation In St. Louis, Kate O'Sullivan Jan 2024

Animal Conservation In St. Louis, Kate O'Sullivan

Undergraduate Research Symposium

St. Louis has a multitude of organizations involved in the natural sciences. But how many of them actually contribute towards animal conservation? The St. Louis Zoo is an organization that focuses a lot of its effort on presentation, so how does that impact the funds that go towards actually saving the animals? I plan to dive into the different animal-based organizations in St. Louis and its surrounding areas, as well as discuss the positives and negatives of each organization. Furthermore, I will provide examples from several sources that I have been reviewing all year to support my claims. I plan …


Surveys Of Aphonopelma Hentzi In Missouri: Conservation Efforts Through Population, Genetics, And Habitat Studies, Anderson B. Spencer Mr., Becky Hansis-O'Niell Jan 2024

Surveys Of Aphonopelma Hentzi In Missouri: Conservation Efforts Through Population, Genetics, And Habitat Studies, Anderson B. Spencer Mr., Becky Hansis-O'Niell

Undergraduate Research Symposium

Aphonopelma hentzi and other tarantula species are greatly understudied organisms. In the Missouri regions there is little knowledge on their mating patterns, gene diversity, or population sizes. The focal glades in this experiment display regional fragmentation, which could prevent tarantulas from traveling and mating between regions of their glades. Due to the lack of knowledge surrounding them, methods for determining gene diversity are harmful to the organism. Our recent work has shown that it is possible to extract genetic information from the molts of burrowing tarantulas. This will allow us to safely determine the lineages and interbreeding patterns of the …


The Effect Of Caffeine On Bee Behavior: A Progressive Ratio Study, Kayle Cohen, Becky Hansis-O'Neill, Aimee Dunlap Dr Jan 2024

The Effect Of Caffeine On Bee Behavior: A Progressive Ratio Study, Kayle Cohen, Becky Hansis-O'Neill, Aimee Dunlap Dr

Undergraduate Research Symposium

This presentation focuses on the effect of caffeine on bee behavior using behavioral pharmacology methodologies. Researchers trained bumblebees to drink out of artificial flowers, then administered sucrose nectar or caffeinated sucrose nectar during a schedule of progressive and fixed ratios. The finding suggests that caffeine did increase the number of rewards during the fixed ratio, but not in the progressive ratio. However, research is still ongoing as bees continue to be tested..


Finding Gene Candidates That Interact With Mara To Control Hila Expression In Salmonella Enterica, Kylee Hempel Jan 2024

Finding Gene Candidates That Interact With Mara To Control Hila Expression In Salmonella Enterica, Kylee Hempel

Undergraduate Research Symposium

Salmonella is a well-known pathogen that is linked to food born illnesses common around the world. This pathogen can cause symptoms such as fever, diarrhea, and chills in the host. One of the mechanisms Salmonella uses to infect its host’s epithelial cells deals with the S. typhimurium pathogenicity island 1 (SPI-1). Expression of SPI-1 is activated in response to environmental signals that correlate with the ileum of the small intestine (low oxygen, high osmolarity, and neutral pH). HilA is the central activator of the SPI-1 complex, and when the transcription factor, MarA, is over-expressed in Salmonella, hilA transcription is …


Recovering Ancient Dna Using The Polymerase Chain Reaction, Rose Jennings Jan 2024

Recovering Ancient Dna Using The Polymerase Chain Reaction, Rose Jennings

Undergraduate Research Symposium

Investigations into aDNA offer a window into the past that modern DNA and paleontological studies alone cannot provide and help address the evolution and connections between hominids, domestication timelines, the analysis of populations over time, and general diversity. Progress in aDNA research has been inherently technology-driven, with modern molecular biology methods, such as the inventions of Polymerase Chain Reaction (PCR) and Next Generation Sequencing (NGS), substantially increasing the analysis possibilities of aDNA. My research this semester has taken me along two parallel paths of investigation: literary research into aDNA and practical exposure to the laboratory techniques used in its analysis. …


Investigation Of Alzheimer’S Amyloid-Β Protein Aggregation With A New Fluorescent Dye., Emma Alberty Jan 2024

Investigation Of Alzheimer’S Amyloid-Β Protein Aggregation With A New Fluorescent Dye., Emma Alberty

Undergraduate Research Symposium

Alzheimer’s Disease (AD) is the most common form of dementia characterized by the impairment of at least two brain functions such as memory loss and judgement. AD is a progressive illness that can last as many as 20 years. AD is largely considered to be caused by the formation of extracellular amyloid plaques and intracellular neurofibrillary tangles. A better understanding of the structure and function of these plaques may lead to clearer understanding of the disease. To analyze amyloid plaques, aggregation assays are often used. During these assays we begin with monomer and place the sample in biological conditions to …


The Effects Of Floral Attributes And Conspecifics On Bumble Bee Forager Memory, Lucas Lauter, Tiffany Dinh Jun 2022

The Effects Of Floral Attributes And Conspecifics On Bumble Bee Forager Memory, Lucas Lauter, Tiffany Dinh

Undergraduate Research Symposium

What do bees remember about flowers? These memories are important for both bees and flowers. The bees have better foraging success and gain more nectar and pollen from flowers when they remember the most rewarding flower types. More memorable flowers will be visited more frequently, resulting in more successful pollination for the plant. At the same time, bees can also learn about flowers from other bees and may remember this information differently. We are training and testing three floral cues and a single social cue to see how the different types of cues affect their learning and memory of rewarding …


Competition Between Honey Bees (Apis Mellifera) And Native Bees: An Investigation In Urban Community Gardens In St. Louis, Missouri, Owen Ireton Jun 2022

Competition Between Honey Bees (Apis Mellifera) And Native Bees: An Investigation In Urban Community Gardens In St. Louis, Missouri, Owen Ireton

Undergraduate Research Symposium

The European honey bee (Apis mellifera), is considered one of the worlds more important pollinator species and is often the focal species for bee conservation. However, lesser known native bees are equally, if not more valuable for pollination services. Native bees are better pollinators for native crop plants, but often must compete with honeybees for floral resources. There has been an increase in support for including honeybee hives in private and public spaces, but recent studies suggest that interactions between resident native bees and introduced honeybees can have long lasting and detrimental effects on population persistence. These interactions have been …


Analysis Of Soxs In S. Typhimurium By Transposon Mutagenesis, Joel Hanns, Brenda Pratte, Lon Chubiz Phd, Lauren Daugherty Jun 2022

Analysis Of Soxs In S. Typhimurium By Transposon Mutagenesis, Joel Hanns, Brenda Pratte, Lon Chubiz Phd, Lauren Daugherty

Undergraduate Research Symposium

The mar-sox-rob regulon has been implicated in transcriptional regulation of several stress responses, such efflux of antibiotics, enzymes that break down reactive oxygen species, repression of biofilm formation, or repression of motility through downregulation of flagellar expression. This system is conserved among enteric bacteria and has been studied in species, such as E. coli and S. typhimurium. Some of these mechanisms can be costly and slow cell growth while increasing the probability of survival through tolerance of toxic environments. SoxS works in coordination with SoxR to respond to redox stress encountered by the cell. Interestingly, the overexpression of SoxS …


Resolving The Repression Pathway Of Virulence Gene Hila In Salmonella, Alexandra King, Lon Chubiz Phd, Brenda Pratte, Lauren Daugherty Jun 2022

Resolving The Repression Pathway Of Virulence Gene Hila In Salmonella, Alexandra King, Lon Chubiz Phd, Brenda Pratte, Lauren Daugherty

Undergraduate Research Symposium

Salmonella is a relatively abundant, virulent species of bacteria that is most known for spreading gastrointestinal diseases through food. These illnesses result in approximately 1.35 million infections, including over 25,000 hospitalizations each year, in the U.S. alone (CDC.gov). As antibiotic resistance becomes an increasingly urgent public health problem, the importance of developing alternative treatment methods is only becoming more crucial. One of the genes responsible for this virulence is known as hilA. HilA is the main transcriptional regulator of Salmonella Pathogenicity Island-1 gene (UniProt). SPI-1 plays an important role in the invasion of Salmonella into epithelial cells. The proteins encoded …


Recent Strategies For Using Monolithic Materials In Glycoprotein And Glycopeptide Analysis, Allan Alla, Keith Stine Jan 2022

Recent Strategies For Using Monolithic Materials In Glycoprotein And Glycopeptide Analysis, Allan Alla, Keith Stine

Chemistry & Biochemistry Faculty Works

There is continuous effort towards developing monolithic materials as solid supports for the separation, enrichment, and digestion of glycoproteins. The intention of this review is to discuss and summarize work reported in this area during the period 2015–2021 as a follow-up to our prior review. Reports from the past three decades have already proven the advantages of monolithic materials, such as the ease with which they can be prepared and functionalized, their high permeability and low resistance to mass transfer, and their stability over a wide range of pH. Recent works on glycoprotein analysis introduce different strategies in using monolithic …


Phenotype Bias Determines How Natural Rna Structures Occupy The Morphospace Of All Possible Shapes, Fatme Ghaddar, Dr Kamaludin Dingle, Dr Petr Sulc, Prof Ard A. Louis Sep 2021

Phenotype Bias Determines How Natural Rna Structures Occupy The Morphospace Of All Possible Shapes, Fatme Ghaddar, Dr Kamaludin Dingle, Dr Petr Sulc, Prof Ard A. Louis

Undergraduate Research Symposium

The relative prominence of developmental bias versus natural selection is a long standing controversy in evolutionary biology. Here we demonstrate quantitatively that developmental bias is the primary explanation for the occupation of the morphospace of RNA secondary structure (SS) shapes. By using the RNAshapes method to define coarse-grained SS classes, we can measure the frequencies that non-coding RNA SS shapes appear in nature. Our main findings are firstly that only the most frequent structures appear in nature; the vast majority of possible structures in the morphospace have not yet been explored. Secondly, and perhaps more surprisingly, these frequencies are accurately …


Mutations In Several Auxin Biosynthesis Genes And Their Effects On Plant Phenotypes In Arabidopsis, Gabriela Hernandez, Lauren Huebner, Bethany Karlin Zolman Sep 2021

Mutations In Several Auxin Biosynthesis Genes And Their Effects On Plant Phenotypes In Arabidopsis, Gabriela Hernandez, Lauren Huebner, Bethany Karlin Zolman

Undergraduate Research Symposium

Auxins are important hormones in plants that regulate growth and development. Disruptions in the auxin biosynthesis pathway result in morphological changes in phenotypes in the model plant Arabidopsis thaliana, including differences in root and leaf formation. Mutations in the Tryptophan Aminotransferase of Arabidopsis (TAA1) and YUCCA (YUC4) genes interfere with the plant's ability to synthesize Indole-3-acetic acid (IAA), the primary auxin involved in plant development. IBR1 and IBR3 act in the multistep conversion of indole-3-butyric acid (IBA) to IAA. ILL2, IAR3, and ILR1 hydrolyze IAA-amino acid conjugates into free IAA. The goal of …


Mara Repression Of Virulence Gene Hila In Salmonella, Alexandra King, Lauren Daugherty, Lon Chubiz Phd Sep 2021

Mara Repression Of Virulence Gene Hila In Salmonella, Alexandra King, Lauren Daugherty, Lon Chubiz Phd

Undergraduate Research Symposium

Salmonella is a bacteria most commonly known for causing the eponymous food-related illness. Due to their rapid reproduction rate and their ability to be propogated and maintained in a lab setting, they are commonly used in lab studies so that we can better understand how Salmonella causes disease in organisms that are more difficult to study. One area of interest is analyzing how Salmonella controls expression of the mechanisms that actually cause disease, called virulence traits, in response to the environment. In this study, antibiotic stress was used to analyze virulence gene expression. MarA is a gene that regulates ampicillin …


Evaluating Kin And Group Selection As Tools For Quantitative Analysis Of Microbial Data, Jeff Smith, Fredrik Inglis May 2021

Evaluating Kin And Group Selection As Tools For Quantitative Analysis Of Microbial Data, Jeff Smith, Fredrik Inglis

Biology Department Faculty Works

Kin selection and multilevel selection theory are often used to interpret experiments about the evolution of cooperation and social behaviour among microbes. But while these experiments provide rich, detailed fitness data, theory is mostly used as a conceptual heuristic. Here, we evaluate how kin and multilevel selection theory perform as quantitative analysis tools. We reanalyse published microbial datasets and show that the canonical fitness models of both theories are almost always poor fits because they use statistical regressions misspecified for the strong selection and non-additive effects we show are widespread in microbial systems. We identify analytical practices in empirical research …


Covid-19 And The Differential Dilemma, Sharlee Climer May 2021

Covid-19 And The Differential Dilemma, Sharlee Climer

Computer Science Faculty Works

The conundrums of choosing candidate genes, via differential expression between treated and mock specimens, are tackled by Ghandikota et al. in this issue of Patterns in their efforts to tease out genetic patterns that are characteristic of coronavirus disease 2019 (COVID-19) outcomes.


Increased Expression Of Fatty Acid And Abc Transporters Enhances Seed Oil Production In Camelina, Guangqin Cai, Geliang Wang, Sang-Chul Kim, Jianwu Li, Yongming Zhou, Xuemin Wang Feb 2021

Increased Expression Of Fatty Acid And Abc Transporters Enhances Seed Oil Production In Camelina, Guangqin Cai, Geliang Wang, Sang-Chul Kim, Jianwu Li, Yongming Zhou, Xuemin Wang

Biology Department Faculty Works

Background Lipid transporters play an essential role in lipid delivery and distribution, but their influence on seed oil production in oilseed crops is not well studied. Results Here, we examined the effect of two lipid transporters, FAX1 (fatty acid export1) and ABCA9 (ATP-binding cassette transporter subfamily A9) on oil production and lipid metabolism in the oilseed plant Camelina sativa. Overexpression (OE) of FAX1 and ABCA9 increased seed weight and size, with FAX1-OEs and ABCA9-OEs increasing seed length and width, respectively, whereas FAX1/ABCA9-OEs increasing both. FAX1-OE and ABCA9-OE displayed …


Inhibition Of Matrix Metalloproteinase-9 Secretion By Dimethyl Sulfoxide And Cyclic Adenosine Monophosphate In Human Monocytes, Darcy Denner, Maria Udan-Johns, Michael Nichols Jan 2021

Inhibition Of Matrix Metalloproteinase-9 Secretion By Dimethyl Sulfoxide And Cyclic Adenosine Monophosphate In Human Monocytes, Darcy Denner, Maria Udan-Johns, Michael Nichols

Chemistry & Biochemistry Faculty Works

BACKGROUND Matrix metalloproteinases (MMPs), including MMP-9, are an integral part of the immune response and are upregulated in response to a variety of stimuli. New details continue to emerge concerning the mechanistic and regulatory pathways that mediate MMP-9 secretion. There is significant evidence for regulation of inflammation by dimethyl sulfoxide (DMSO) and 3',5'-cyclic adenosine monophosphate (cAMP), thus investigation of how these two molecules may regulate both MMP-9 and tumor necrosis factor α (TNFα) secretion by human monocytes was of high interest. The hypothesis tested in this study was that DMSO and cAMP regulate MMP-9 and TNFα secretion by distinct mechanisms. …


Methods To Generate Structurally Hierarchical Architectures In Nanoporous Coinage Metals, Palak Sondhi, Keith Stine Jan 2021

Methods To Generate Structurally Hierarchical Architectures In Nanoporous Coinage Metals, Palak Sondhi, Keith Stine

Chemistry & Biochemistry Faculty Works

The fundamental essence of material design towards creating functional materials lies in bringing together the competing aspects of a large specific surface area and rapid transport pathways. The generation of structural hierarchy on distinct and well-defined length scales has successfully solved many problems in porous materials. Important applications of these hierarchical materials in the fields of catalysis and electrochemistry are briefly discussed. This review summarizes the recent advances in the strategies to create a hierarchical bicontinuous morphology in porous metals, focusing mainly on the hierarchical architectures in nanoporous gold. Starting from the traditional dealloying method and subsequently moving to other …


Special Issue “Materials Processing For Production Of Nanostructured Thin Films”, Keith Stine Jan 2021

Special Issue “Materials Processing For Production Of Nanostructured Thin Films”, Keith Stine

Chemistry & Biochemistry Faculty Works

In lieu of an abstract, this is an excerpt from the first page. The field of thin film technology [1] dates back many decades and has led to applications in areas such as display technology, the development of surfaces with desirable optical reflectance properties, coatings of medical devices for biocompatibility, corrosion protection, semiconductor device fabrication, polymer coatings for tuning wettability, coatings for providing hardness or protection, piezoelectric transducers, photovoltaic films for solar panels, chemical and biological sensors, and other areas. Many of the techniques for production of thin films, typically in the microns range in thickness, were developed …


Ferrocenium Complex Aided O -Glycosylation Of Glycosyl Halides, Deva Talasila, Eike Bauer Jan 2021

Ferrocenium Complex Aided O -Glycosylation Of Glycosyl Halides, Deva Talasila, Eike Bauer

Chemistry & Biochemistry Faculty Works

A new strategy for the activation of glycosyl halide donors to be utilized in glycosylation reactions is presented, utilizing the ferrocenium (Fc) complexes [FcB(OH)2]SbF6 and FcBF4 as promoters. The scope of the new system has been investigated using glycosyl chloride and glycosyl fluoride donors in combination with common glycosyl acceptors, such as protected glucose. The corresponding glycosylation products were formed in 95 to 10% isolated yields with α/β ratios ranging from 1/1 to β only (2 to 14 h reaction time at room temperature, 40 to 100% ferrocenium promoter load).


Nanoporous Gold Monolith For High Loading Of Unmodified Doxorubicin And Sustained Co-Release Of Doxorubicin-Rapamycin, Jay Bhattarai, Dharmendra Neupane, Bishal Nepal, Alexei Demchenko, Keith Stine Jan 2021

Nanoporous Gold Monolith For High Loading Of Unmodified Doxorubicin And Sustained Co-Release Of Doxorubicin-Rapamycin, Jay Bhattarai, Dharmendra Neupane, Bishal Nepal, Alexei Demchenko, Keith Stine

Chemistry & Biochemistry Faculty Works

Nanoparticles (NPs) have been widely explored for delivering doxorubicin (DOX), an anticancer drug, to minimize cardiotoxicity. However, their efficiency is marred by a necessity to chemically modify DOX, NPs, or both and low deposition of the administered NPs on tumors. Therefore, alternative strategies should be developed to improve therapeutic efficacy and decrease toxicity. Here we report the possibility of employing a monolithic nanoporous gold (np-Au) rod as an implant for delivering DOX. The np-Au has very high DOX encapsulation efficiency (>98%) with maximum loading of 93.4 mg cm−3 without any chemical modification required of DOX or np-Au. We provide …


Qualitative Prediction Of Ligand Dissociation Kinetics From Focal Adhesion Kinase Using Steered Molecular Dynamics, Justin Spiriti, Chung Wong Jan 2021

Qualitative Prediction Of Ligand Dissociation Kinetics From Focal Adhesion Kinase Using Steered Molecular Dynamics, Justin Spiriti, Chung Wong

Chemistry & Biochemistry Faculty Works

Most early-stage drug discovery projects focus on equilibrium binding affinity to the target alongside selectivity and other pharmaceutical properties. Since many approved drugs have nonequilibrium binding characteristics, there has been increasing interest in optimizing binding kinetics early in the drug discovery process. As focal adhesion kinase (FAK) is an important drug target, we examine whether steered molecular dynamics (SMD) can be useful for identifying drug candidates with the desired drug-binding kinetics. In simulating the dissociation of 14 ligands from FAK, we find an empirical power–law relationship between the simulated time needed for ligand unbinding and the experimental rate constant for …