A5023699202- Material Dynamics and Properties
- Surfactants and Colloidal Systems
- Higher Education Research Studies
- Career Development and Diversity
- DNA and Nucleic Acid Chemistry
- Enzyme Structure and Function
- Phase Equilibria and Thermodynamics
- Helicobacter pylori-related gastroenterology studies
- Microbial Applications in Construction Materials
- Tactile and Sensory Interactions
- Protein Structure and Dynamics
- HIV Research and Treatment
- HIV/AIDS drug development and treatment
- Neonatal Respiratory Health Research
- Mentoring and Academic Development
- Influenza Virus Research Studies
- Electrostatics and Colloid Interactions
- Inhalation and Respiratory Drug Delivery
- Lipid Membrane Structure and Behavior
- Human-Automation Interaction and Safety
- Animal and Plant Science Education
- Spaceflight effects on biology
- Computational Drug Discovery Methods
- Pickering emulsions and particle stabilization
- History and advancements in chemistry
Northeastern University
2021-2025
University of Minnesota
2018-2022
Michigan State University
2015
University of Florida
2014-2015
Wellesley College
2009-2013
This study describes the design and implementation of remote Summer undergraduate research programs during COVID-19 pandemic, including program strengths recommendations for improvement from perspectives researchers.
Helicobacter pylori have been implicated in an array of gastrointestinal disorders including, but not limited to, gastric and duodenal ulcers adenocarcinoma. This bacterium utilizes enzyme, urease, to produce copious amounts ammonia through urea hydrolysis order survive the harsh acidic conditions stomach. Molecular dynamics (MD) studies on H. urease enzyme employed study structural features this that may shed light mechanism. A total 400 ns MD simulation time were collected analyzed study....
People with blindness have limited access to the high-resolution graphical data and imagery of science. Here, a lithophane codex is reported. Its pages display tactile optical readouts for universal visualization by persons or without eyesight. Prototype codices illustrated microscopy butterfly chitin-from
Surfactant Protein B (SP-B) is a critically important component of pulmonary surfactant (PS), responsible for much the lipid restructuring activity necessary to maintain proper respiratory function. Despite its functional and biological importance, there significant lack knowledge regarding structural characteristics SP-B, exacerbated by complete experimentally determined structure. Comparative modeling with homologous Saposin-family proteins was used generate predicted structures SP-B in...
With the increasing appreciation for human microbiome coupled with global rise of antibiotic resistant organisms, it is imperative that new methods be developed to specifically target pathogens. To end, a novel computational approach was devised identify compounds reduce activity urease, medically important enzyme Helicobacter pylori, Proteus mirabilis, and many other microorganisms. Urease contains flexible loop covers its active site; Glide used small molecules predicted lock this in an...
People who are blind do not have access to graphical data and imagery produced by science. This exclusion complicates learning sharing between sighted persons. Because people use tactile senses visualize (and eyesight), a single format that can be easily visualized both is needed. Here, we report three-dimensionally printed into graphics glow with video-like resolution via the lithophane effect. Lithophane forms of gel electropherograms, micrographs, electronic mass spectra, textbook...
In-person undergraduate research experiences (UREs) promote students' integration into careers in life science research. In 2020, the COVID-19 pandemic prompted institutions hosting summer URE programs to offer them remotely, raising questions about whether undergraduates who participate remote can experience scientific and they might perceive doing less favorably (i.e., not beneficial or too costly). To address these questions, we examined indicators of perceptions benefits costs among...
There exists a sparse representation of blind and low-vision students in science, technology, engineering mathematics (STEM) fields. This is due part to these individuals being discouraged from pursuing STEM degrees as well lack appropriate adaptive resources upper level courses research. Mona Minkara rising fifth year graduate student computational chemistry at the University Florida. She also blind. account presents efforts conducted by an expansive team university personnel conjunction...
Partial molar volumes, energies, and enthalpies can be computed from NpT-Gibbs ensemble simulations through a post-processing procedure that leverages fluctuations in composition, total volume, energy of simulation box. By recording the instantaneous box volumes V number molecules Ni each n species for M frames, large M×n matrix N is constructed, as well M×1 vector V. The 1×n partial V¯ may then solved using N⋅V¯=V. A similar construction permits calculation energies measurements box,...
The effects of a 10.5 M solution aqueous urea on Helicobacter pylori urease were investigated over the course 500 ns molecular dynamics (MD) simulation. enzyme was solvated by 25321 water molecules, and additionally, 4788 molecules added to solution. Although concentrated solutions are known laboratory denaturants, protein secondary structure is retained throughout simulation largely because short time (urea denaturation occurs millisecond scale). relatively constant solvent accessible...
Knowledge about the interfacial properties of water/oil mixtures is important for petrochemical industry and understanding detergency hydrophobic effects. Here, we probe liquid/vapour interface water/n-hexane using configurational-bias Monte Carlo simulations in osmotic Gibbs ensemble. We study effect n-hexane at several partial pressures ranging from 25% to 95% its saturated vapour pressure observe that surface tension decreases with increasing pressure. Additionally, analyse simulation...
Understanding solute uptake into soft microstructured materials, such as bilayers and worm-like spherical micelles, is of interest in the pharmaceutical, agricultural, personal care industries. To obtain molecular-level insight on effects solutes loading a lamellar phase, we utilize Shinoda–Devane–Klein (SDK) coarse-grained force field conjunction with configurational-bias Monte Carlo simulations osmotic Gibbs ensemble. The phase comprised bilayer formed by triethylene glycol mono-n-decyl...
We present a systematic, computational analysis of the electrostatic component binding three HIV-1 RT inhibitors-nevirapine (NVP), efavirenz (EFV), and recently approved rilpivirine (RPV)-to wild-type (WT) mutant variants RT. Electrostatic charge optimization was applied to determine how suited each molecule's distribution is for WT individual mutants Although distributions NVP EFV are rather far from being optimal tight binding, RPVs close theoretical, RT, although slight changes in can...
A chain-revised Groot-Warren equation of state (crGW-EOS) was developed and tested to describe systems homo-oligomeric chains in the framework dissipative particle dynamics (DPD). First, thermodynamic perturbation theory is applied introduce correction terms that account for reduction pressure with an increasing number bonds at constant bead density. Then, this EOS modified by introducing a set switching functions yields accurate second virial coefficient low-density limit. The crGW-EOS...
Society today is experiencing a golden age of robotic space exploration and interest in human spaceflight has regained popularity as entities like NASA the burgeoning private industry refocus attention on sending humans back to Moon into orbit. This critical turning point for society, some look our future possibly spacefaring civilization while others wonder who will be enabled participate that exploration. Historically, Disabled individuals other minoritized groups have been excluded from...
Accurate computational simulations of protein–glycan dynamics are crucial for a comprehensive understanding critical biological mechanisms, including host–pathogen interactions, immune system defenses, and intercellular communication. The accuracy these simulations, molecular (MD) simulation alchemical free energy calculations, critically relies on the appropriate parameters, water model, because extensive hydrogen bonding with glycan hydroxyl groups. However, systematic evaluation models'...
The clinical translation of oligonucleotide-based therapeutics continues to encounter challenges in delivery. In this study, we introduce a novel class delivery vehicles for oligonucleotides that are based on poly(ethylene glycol) (PEG) bottlebrush polymers with sequence-defined backbones. Using solid-phase synthesis and bespoke phosphoramidites, the oligonucleotide polymer backbone can be assembled solid support. allows chemical modifiers such as carbon 18 (C18) units incorporated into...
Abstract We analyze and suggest improvements to a recently developed approximate continuum-electrostatic model for proteins. The model, called BIBEE/I (boundary-integral based electrostatics estimation with interpolation), was able estimate electrostatic solvation free energies within mean unsigned error of 4% on test set more than 600 proteins¶a significant improvement over previous BIBEE models. In this work, we tested the its capability predict residue-by-residue interactions in...
ABSTRACT The COVID-19 pandemic shut down undergraduate research programs across the U.S. Twenty-three sites offered remote in life sciences during summer 2020. Given unprecedented offering of experiences, we carried out a study to describe and evaluate these programs. Using structured templates, documented how were designed implemented, including who participated. Through focus groups surveys, identified programmatic strengths shortcomings as well recommendations for improvements from...
ABSTRACT In-person undergraduate research experiences (UREs) promote students’ integration into careers in life science research. In 2020, the COVID-19 pandemic prompted institutions hosting summer URE programs to offer them remotely, raising questions about whether undergraduates who participate remote can experience scientific integration. To address this, we investigated indicators of for students participated 2020. We found that these experienced gains their self-efficacy and identity...