Open Access. Powered by Scholars. Published by Universities.®

Physical Sciences and Mathematics Commons™

Open Access. Powered by Scholars. Published by Universities.®

Publications and Research

Discipline
Keyword
Publication Year
File Type

Articles 301 - 330 of 1413

Full-Text Articles in Physical Sciences and Mathematics

The Importance Of Monitoring To Assess The Impact Of Climate Change On Groundwater Resources In Bangladesh, Muhammad Qumrul Hassan, Anwar Zahid, Nazrul I. Khandaker Oct 2021

The Importance Of Monitoring To Assess The Impact Of Climate Change On Groundwater Resources In Bangladesh, Muhammad Qumrul Hassan, Anwar Zahid, Nazrul I. Khandaker

Publications and Research

Groundwater is the major source of fresh water across much of the world, but there has been very little study on the impacts of climate change on this precious and finite resource. Rising levels of greenhouse gases are likely to increase the global average surface temperature over the next 100 years, raise sea levels and reduce soil moisture. The amount of water stored in the soil is fundamentally important to agriculture and influences the rate of actual evaporation, groundwater recharge and runoff. Rising sea levels would cause the tidal saltwater wedge to intrude further upstream in rivers, with resulting changes …


Multi-Faceted Geoscience Research Using Open Access Resources: The Successful Participation Of K9-16 Students, Nazrul I. Khandaker, Noshin Sharmili, Omadevi Singh, Gurwinder Sahota, Sol De Leon, Matthew Khargie, Ali Zarine, Krishna Mahabir, Adacia Teemal, Mildred M. Selby Oct 2021

Multi-Faceted Geoscience Research Using Open Access Resources: The Successful Participation Of K9-16 Students, Nazrul I. Khandaker, Noshin Sharmili, Omadevi Singh, Gurwinder Sahota, Sol De Leon, Matthew Khargie, Ali Zarine, Krishna Mahabir, Adacia Teemal, Mildred M. Selby

Publications and Research

Students interested in geosciences, for the most part, missed out their traditional field- based research activities due to strict social distancing, travel restrictions and/or lacking financial support. An absence of physical laboratory opportunities forced students to choose topics deemed doable through online research. Available data from online sources on extreme weather related case studies, flooding, droughts, groundwater depletion in urban and suburban areas, coastal erosion rate, sealevel rise, landslides, earthquakes, volcanic eruptions, and atmospheric pollution became quite handy and lucrative. Readily available pertinent data sources enabled K9-16 students to conduct summer research at “stay home” situations. Selective peer mentoring was …


Assessment Of The Impacts Of Urbanization On Land-Use And Land-Cover Changes Using Remote Sensing And Python At Gazipur District, Bangladesh, Atika Rahman Akji, Nowshin Ahsan Priyanka, Anwar Zahid, Muhammad Qumrul Hassan, Jowaher Raza, Nazrul I. Khandaker Oct 2021

Assessment Of The Impacts Of Urbanization On Land-Use And Land-Cover Changes Using Remote Sensing And Python At Gazipur District, Bangladesh, Atika Rahman Akji, Nowshin Ahsan Priyanka, Anwar Zahid, Muhammad Qumrul Hassan, Jowaher Raza, Nazrul I. Khandaker

Publications and Research

Urbanization has been the central demographic trend, not only in the Asia-Pacific region, but also for the entire world. Local geo-mapping is the vital tool for analyses of land-use and land-cover. This study attempts to classify land-use in unsupervised settings and create land-cover map by using open-source Landsat data integrated with GIS technologies and other ancillary resources. This work concentrates on Gazipur Sadar (an upazila or sub-district of the Gazipur District in central Bangladesh, part of the Dhaka Division) and Kaliakair, which are rapidly growing unplanned urban and industrial zones. The usage of python coding greatly assisted accomplishing the post-classification …


Statistical Analysis Of Groundwater Level Fluctuation Of The Urban And Peri-Urban Area Of Gazipur District, Bangladesh, Nowshin Ahsan Priyanka, Atika Rahman Akji, Anwar Zahid, Muhammad Qumrul Hassan, Jowaher Raza, Nazrul I. Khandaker Oct 2021

Statistical Analysis Of Groundwater Level Fluctuation Of The Urban And Peri-Urban Area Of Gazipur District, Bangladesh, Nowshin Ahsan Priyanka, Atika Rahman Akji, Anwar Zahid, Muhammad Qumrul Hassan, Jowaher Raza, Nazrul I. Khandaker

Publications and Research

Groundwater is the primary source for drinking, municipal, irrigation, and industrial water supply in Bangladesh. Due to unplanned urbanization and rapidly growing industries, the degradation situation has become perilous over time. Dhaka and its peri-urban regions are having drastic changes in groundwater (GW) levels. This work reviewed GW level fluctuation in the peri-urban area, which is now severely experiencing the detrimental impact of rapid urbanization and industrialization. Detail statistical investigation and Landsat image interpretation of the study area was conducted. Analysis and prediction of water level trends were conducted using variations of Mann Kendell tests. Gazipur Sadar (an upazila or …


Wave Function Identity: A New Symmetry For 2-Electron Systems In An Electromagnetic Field, Marlina Slamet, Viraht Sahni Oct 2021

Wave Function Identity: A New Symmetry For 2-Electron Systems In An Electromagnetic Field, Marlina Slamet, Viraht Sahni

Publications and Research

Stationary-state Schrödinger-Pauli theory is a description of electrons with a spin moment in an external electromagnetic field. For 2-electron systems as described by the Schrödinger-Pauli theory Hamiltonian with a symmetrical binding potential, we report a new symmetry operation of the electronic coordinates. The symmetry operation is such that it leads to the equality of the transformed wave function to the wave function. This equality is referred to as the Wave Function Identity. The symmetry operation is a two-step process: an interchange of the spatial coordinates of the electrons whilst keeping their spin moments unchanged, followed by an inversion. The Identity …


Development Of Predictive Models For Water Budget Simulations Of Closed-Basin Lakes: Case Studies Of Lakes Azuei And Enriquillo On The Island Of Hispaniola, Mahrokh Moknatian, Michael Piasecki Oct 2021

Development Of Predictive Models For Water Budget Simulations Of Closed-Basin Lakes: Case Studies Of Lakes Azuei And Enriquillo On The Island Of Hispaniola, Mahrokh Moknatian, Michael Piasecki

Publications and Research

The historical water level fluctuations of the two neighboring Caribbean lakes of Azuei (LA) and Enriquillo (LE) on Hispaniola have shown random periods of synchronous and asynchronous behaviors, with both lakes exhibiting independent dynamics despite being exposed to the same climatic forces and being directly next to each other. This paper examines their systems' main drivers and constraints, which are used to develop numerical models for these two lakes. The water balance approach was employed to conceptually model the lakes on an interannual scale and examine the assumptions of surface and subsurface processes. These assumptions were made based on field …


Globe Mosquito Habitat Mapper Citizen Science Data 2017–2020, Russanne Low, Rebecca Boger, Peder Nelson, Matteo Kimura Oct 2021

Globe Mosquito Habitat Mapper Citizen Science Data 2017–2020, Russanne Low, Rebecca Boger, Peder Nelson, Matteo Kimura

Publications and Research

The GLOBE Program's GLOBE Observer application is a free citizen science mobile data collection and visualization tool compatible with iOS and Android operating systems. Citizen scientists armed with the app can report the mosquito larval habitats they identify using the GLOBE Mosquito Habitat Mapper tool. This data can complement the climate, weather, and land cover data obtained from satellite measurements by scientists who develop risk models for mosquito-borne diseases. Public participation in mosquito surveillance research provides the opportunity to obtain the volume, velocity and variety of data needed to fight the threat of vector-borne diseases, especially in under-resourced communities with …


Modeling Covid-19 Spread In Small Colleges, Riti Bahl, Nicole Eikmeier, Alexandra Fraser, Matthew Junge, Felicia Keesing, Kukai Nakahata, Lily Reeves Aug 2021

Modeling Covid-19 Spread In Small Colleges, Riti Bahl, Nicole Eikmeier, Alexandra Fraser, Matthew Junge, Felicia Keesing, Kukai Nakahata, Lily Reeves

Publications and Research

We develop an agent-based model on a network meant to capture features unique to COVID-19 spread through a small residential college. We find that a safe reopening requires strong policy from administrators combined with cautious behavior from students. Strong policy includes weekly screening tests with quick turnaround and halving the campus population. Cautious behavior from students means wearing facemasks, socializing less, and showing up for COVID-19 testing. We also find that comprehensive testing and facemasks are the most effective single interventions, building closures can lead to infection spikes in other areas depending on student behavior, and faster return of test …


Teaching Machine Learning For The Physical Sciences: A Summary Of Lessons Learned And Challenges, Viviana Acquaviva Aug 2021

Teaching Machine Learning For The Physical Sciences: A Summary Of Lessons Learned And Challenges, Viviana Acquaviva

Publications and Research

This paper summarizes some challenges encountered and best practices established in several years of teaching Machine Learning for the Physical Sciences at the undergraduate and graduate level. I discuss motivations for teaching ML to physicists, desirable properties of pedagogical materials, such as accessibility, relevance, and likeness to real-world research problems, and give examples of components of teaching units.


An Adaptive Cryptosystem On A Finite Field, Awnon Bhowmik, Unnikrishnan Menon Aug 2021

An Adaptive Cryptosystem On A Finite Field, Awnon Bhowmik, Unnikrishnan Menon

Publications and Research

Owing to mathematical theory and computational power evolution, modern cryptosystems demand ingenious trapdoor functions as their foundation to extend the gap between an enthusiastic interceptor and sensitive information. This paper introduces an adaptive block encryption scheme. This system is based on product, exponent, and modulo operation on a finite field. At the heart of this algorithm lies an innovative and robust trapdoor function that operates in the Galois Field and is responsible for the superior speed and security offered by it. Prime number theorem plays a fundamental role in this system, to keep unwelcome adversaries at bay. This is a …


Case 3847 – Simopithecus Oswaldi Andrews, 1916 (Currently Theropithecus Oswaldi; Mammalia, Primates, Cercopithecidae), Proposed Conservation By Reversal Of Precedence With Cynocephalus Atlanticus Thomas, 1884., Eric Delson, David M. Alba, Stephen R. Frost, Dagmawit Abebe Getahun, Christopher C. Gilbert Aug 2021

Case 3847 – Simopithecus Oswaldi Andrews, 1916 (Currently Theropithecus Oswaldi; Mammalia, Primates, Cercopithecidae), Proposed Conservation By Reversal Of Precedence With Cynocephalus Atlanticus Thomas, 1884., Eric Delson, David M. Alba, Stephen R. Frost, Dagmawit Abebe Getahun, Christopher C. Gilbert

Publications and Research

The purpose of this application, under Articles 23.9.3 and 81.1 of the Code, is to conserve the usage of the species-group name Simopithecus oswaldi Andrews, 1916 by giving it precedence over its senior subjective synonym Cynocephalus atlanticus Thomas, 1884. Theropithecus is a common to dominant member of the extinct primate community across Africa after 4 million years ago (Jablonski & Frost, 2010) and often co-occurred with extinct humans (Hominini); fossils are also known rarely across Eurasia (Roberts et al., 2014). Most fossil samples are currently included in Theropithecus oswaldi (Andrews, 1916), which is often divided into chrono-geographic subspecies. Cynocephalus atlanticus …


Transmission Telescope Optical Dynamic Alignment, Viviana Vladutescu, Aaron J. Swank, Dzu K. Le, Calvin R. Robinson, O. Scott Sands Aug 2021

Transmission Telescope Optical Dynamic Alignment, Viviana Vladutescu, Aaron J. Swank, Dzu K. Le, Calvin R. Robinson, O. Scott Sands

Publications and Research

The Integrated Radio Optical Communication System (iROC) is designed to transmit data between Mars and Earth by means of radio waves at 32.67 GHz (Ka band) and laser beam (LB) at 1550 nm, both transmitted via a combined telescope/antenna called a teletenna. The iROC terminal will provide “beaconless” operations to allow full function from the outer planets. In order to point without the aid of an uplink beacon, the proof of concept presented here is addressing the need for an accurate determination and control of the relative position of the LB with respect to a reference star.

The experiment presented …


Designing Atomic Edge Structures In 2d Transition Metal Dichalcogenides For Improved Catalytic Activity, Raymond R. Unocic, Xiahan Sang, Guoxiang Hu, Victor Fung, Jingsong Huang, Matthew G. Boebinger, Kai Xiao, Panchapakesan Ganesh Jul 2021

Designing Atomic Edge Structures In 2d Transition Metal Dichalcogenides For Improved Catalytic Activity, Raymond R. Unocic, Xiahan Sang, Guoxiang Hu, Victor Fung, Jingsong Huang, Matthew G. Boebinger, Kai Xiao, Panchapakesan Ganesh

Publications and Research

Designing new materials for functional applications depends upon our ability to understand and correlate the materials structure and chemistry to functional material properties. This is even more important for two-dimensional (2D) materials where thicknesses are on the order of a single atom to a few-atomic layers; therefore, any structural or chemical modification at these length scales can have a profound effect on modifying physical and chemical properties. 2D transition metal dichalcogenides (TMDs) such as MoS2 have emerged as a promising catalyst for the hydrogen evolution reaction with defects such as vacancies and edges being linked to high catalytic active sites …


Content Analysis Of Two-Year And Four-Year Data Science Programs In The United States, Elizabeth Milonas, Duo Li, Qiping Zhang Jul 2021

Content Analysis Of Two-Year And Four-Year Data Science Programs In The United States, Elizabeth Milonas, Duo Li, Qiping Zhang

Publications and Research

Data has grown exponentially in the last decade, and this growth has resulted in vast challenges for both business and IT domains (Hassan & Liu, 2019). This growth has given rise to the Data Science field, which has also grown exponentially in the last few years (Hassan & Liu, 2019; Song & Zhu, 2016). The Data Science field has its origins in the statistics and mathematics domain (Cao, 2017b), but is now considered a multidisciplinary field (Aasheim et al., 2015). Data Science warrants knowledge of data analytics, programming, systems, applications, informatics, computing, communication, management, and sociology (Aasheim et al., 2015; …


Using Data Science To Create An Impact On A City Life And To Encourage Students From Underserved Communities To Get Into Stem, Elena Filatova, Deborah Hecht Jul 2021

Using Data Science To Create An Impact On A City Life And To Encourage Students From Underserved Communities To Get Into Stem, Elena Filatova, Deborah Hecht

Publications and Research

In this paper, we introduce a novel methodology for teaching Data Science. Our methodology relies on the outlook of the student body in our college. Our college is an urban, commuter, HSI (Hispanic Serving Institution) school with 34% Hispanic and 29% Black students. 61% of our students come from households with an income of less than $30,000+. Thus, many students in our college come from the communities that are underrepresented in the STEM fields and in the decision-making positions in the government (on the city level, state level, country level). However, in our methodology, we want to flip the situation …


Rezina Shams – The First Known Woman Geologist From Dhaka University (Bangladesh) To Obtain A Phd, Nazrul I. Khandaker Jul 2021

Rezina Shams – The First Known Woman Geologist From Dhaka University (Bangladesh) To Obtain A Phd, Nazrul I. Khandaker

Publications and Research

Rezina Shams (Dhaka University geology graduate 1985; née Rezina Bashar) is the first known female geologist from Bangladesh to obtain a PhD in 1991 (University of Birmingham, UK). Rezina’s undergraduate and graduate education in geology at Dhaka University (DU) was at a time when only a handful of female students attended the program. Rezina’s debut into her geology career began with the Master Plan Organisation (MPO) and then the Bangladesh Atomic Energy Commission (1986). Rezina kept her aspirations alive, and eventually furthered her geoscience education to a PhD. Upon receiving a PhD in 1991 from the University of Birmingham under …


Experimental Observation Of Topological Z2 Excitonpolaritons In Transition Metal Dichalcogenide Monolayers, Mengyao Li, Ivan Sinev, Fedor Benimetskiy, Tatyana Ivanova, Ekaterina Khestanova, Svetlana Kiriushechkina, Anton Vakulenko, Sriram Guddala, Maurice Skolnick, Vinod M. Menon, Dmitry Krizhanovskii, Andrea Alù, Anton Samusev, Alexander B. Khanikaev Jul 2021

Experimental Observation Of Topological Z2 Excitonpolaritons In Transition Metal Dichalcogenide Monolayers, Mengyao Li, Ivan Sinev, Fedor Benimetskiy, Tatyana Ivanova, Ekaterina Khestanova, Svetlana Kiriushechkina, Anton Vakulenko, Sriram Guddala, Maurice Skolnick, Vinod M. Menon, Dmitry Krizhanovskii, Andrea Alù, Anton Samusev, Alexander B. Khanikaev

Publications and Research

The rise of quantum science and technologies motivates photonics research to seek new platforms with strong light-matter interactions to facilitate quantum behaviors at moderate light intensities. Topological polaritons (TPs) offer an ideal platform in this context, with unique properties stemming from resilient topological states of light strongly coupled with matter. Here we explore polaritonic metasurfaces based on 2D transition metal dichalcogenides (TMDs) as a promising platform for topological polaritonics. We show that the strong coupling between topological photonic modes of the metasurface and excitons in TMDs yields a topological polaritonic Z2 phase. We experimentally confirm the emergence of one-way …


Quo Vadis Lakes Azuei And Enriquillo: A Future Outlook For Two Of The Caribbean Basin's Largest Lakes, Mahrokh Moknatian, Michael Piasecki Jul 2021

Quo Vadis Lakes Azuei And Enriquillo: A Future Outlook For Two Of The Caribbean Basin's Largest Lakes, Mahrokh Moknatian, Michael Piasecki

Publications and Research

Lakes Azuei (LA) and Enriquillo (LE) on Hispaniola Island started expanding in 2005 and continued to do so until 2016. After inundating large swaths of arable land, submerging a small community, and threatening to swallow a significant trade route between the Dominican Republic and Haiti; worries persisted at how far this seemingly unstoppable expansion would go. The paper outlines the approach to a look forward to answer this question vis-à-vis climate change scenarios developed by the Intergovernmental Panel on Climate Change (IPCC). It uses numerical representations of the two lakes, and it examines how the lakes might evolve, deploying three …


On Communication For Distributed Babai Point Computation, Maiara F. Bollauf, Vinay A. Vaishampayan, Sueli I.R. Costa Jul 2021

On Communication For Distributed Babai Point Computation, Maiara F. Bollauf, Vinay A. Vaishampayan, Sueli I.R. Costa

Publications and Research

We present a communication-efficient distributed protocol for computing the Babai point, an approximate nearest point for a random vector X∈Rn in a given lattice. We show that the protocol is optimal in the sense that it minimizes the sum rate when the components of X are mutually independent. We then investigate the error probability, i.e. the probability that the Babai point does not coincide with the nearest lattice point, motivated by the fact that for some cases, a distributed algorithm for finding the Babai point is sufficient for finding the nearest lattice point itself. Two different probability models for X …


Graph-Theoretic Partitioning Of Rnas And Classification Of Pseudoknots-Ii, Louis Petingi Jul 2021

Graph-Theoretic Partitioning Of Rnas And Classification Of Pseudoknots-Ii, Louis Petingi

Publications and Research

Dual graphs have been applied to model RNA secondary structures with pseudoknots, or intertwined base pairs. In previous works, a linear-time algorithm was introduced to partition dual graphs into maximally connected components called blocks and determine whether each block contains a pseudoknot or not. As pseudoknots can not be contained into two different blocks, this characterization allow us to efficiently isolate smaller RNA fragments and classify them as pseudoknotted or pseudoknot-free regions, while keeping these sub-structures intact. Moreover we have extended the partitioning algorithm by classifying a pseudoknot as either recursive or non-recursive in order to continue with our research …


Decoding Clinical Biomarker Space Of Covid-19: Exploring Matrix Factorization-Based Feature Selection Methods, Farshad Saberi-Movahed, Mahyar Mohammadifard, Adel Mehrpooya, Mohammad Rezaei-Ravari, Kamal Berahmand, Mehrdad Rostami, Saeed Karami, Mohammad Najafzadeh, Davood Hajinezhad, Mina Jamshidi, Farshid Abedi, Mahtab Mohammadifard, Elnaz Farbod, Farinaz Safavi, Mohammadreza Dorvash, Shahrzad Vahedi, Mahdi Eftekhari, Farid Saberi-Movahed, Iman Tavassoly Jul 2021

Decoding Clinical Biomarker Space Of Covid-19: Exploring Matrix Factorization-Based Feature Selection Methods, Farshad Saberi-Movahed, Mahyar Mohammadifard, Adel Mehrpooya, Mohammad Rezaei-Ravari, Kamal Berahmand, Mehrdad Rostami, Saeed Karami, Mohammad Najafzadeh, Davood Hajinezhad, Mina Jamshidi, Farshid Abedi, Mahtab Mohammadifard, Elnaz Farbod, Farinaz Safavi, Mohammadreza Dorvash, Shahrzad Vahedi, Mahdi Eftekhari, Farid Saberi-Movahed, Iman Tavassoly

Publications and Research

One of the most critical challenges in managing complex diseases like COVID-19 is to establish an intelligent triage system that can optimize the clinical decision-making at the time of a global pandemic. The clinical presentation and patients’ characteristics are usually utilized to identify those patients who need more critical care. However, the clinical evidence shows an unmet need to determine more accurate and optimal clinical biomarkers to triage patients under a condition like the COVID-19 crisis. Here we have presented a machine learning approach to find a group of clinical indicators from the blood tests of a set of COVID-19 …


Geologist Syed Humayun Akhter Is Leading The Bangladesh Open University, Nazrul I. Khandaker Jul 2021

Geologist Syed Humayun Akhter Is Leading The Bangladesh Open University, Nazrul I. Khandaker

Publications and Research

No abstract provided.


Pattern Of Use Of Electronic Health Record (Ehr) Among The Chronically Ill: A Health Information National Trend Survey (Hints) Analysis, Rose Calixte, Sumaiya Islam, Zainab Toteh Osakwe, Argelis Rivera, Marlene Camacho-Rivera Jul 2021

Pattern Of Use Of Electronic Health Record (Ehr) Among The Chronically Ill: A Health Information National Trend Survey (Hints) Analysis, Rose Calixte, Sumaiya Islam, Zainab Toteh Osakwe, Argelis Rivera, Marlene Camacho-Rivera

Publications and Research

Effective patient–provider communication is a cornerstone of patient-centered care. Patient portals provide an effective method for secure communication between patients or their proxies and their health care providers. With greater acceptability of patient portals in private practices, patients have a unique opportunity to manage their health care needs. However, studies have shown that less than 50% of patients reported accessing the electronic health record (EHR) in a 12-month period. We used HINTS 5 cycle 1 and cycle 2 to assess disparities among US residents 18 and older with any chronic condition regarding the use of EHR for secure direct messaging …


Fingerprinting The Cretaceous-Paleogene Boundary Impact With Zn Isotopes, Ryan Mathur, Brandon Mahan, Marissa Spencer, Linda Godfrey, Neil Landman, Matthew Garb, D. Graham Pearson, Sheng-Ao Liu, Francisca E. Oboh-Ikuenobe Jul 2021

Fingerprinting The Cretaceous-Paleogene Boundary Impact With Zn Isotopes, Ryan Mathur, Brandon Mahan, Marissa Spencer, Linda Godfrey, Neil Landman, Matthew Garb, D. Graham Pearson, Sheng-Ao Liu, Francisca E. Oboh-Ikuenobe

Publications and Research

Numerous geochemical anomalies exist at the K-Pg boundary that indicate the addition of extraterrestrial materials; however, none fingerprint volatilization, a key process that occurs during large bolide impacts. Stable Zn isotopes are an exceptional indicator of volatilityrelated processes, where partial vaporization of Zn leaves the residuum enriched in its heavy isotopes. Here, we present Zn isotope data for sedimentary rock layers of the K-Pg boundary, which display heavier Zn isotope compositions and lower Zn concentrations relative to surrounding sedimentary rocks, the carbonate platform at the impact site, and most carbonaceous chondrites. Neither volcanic events nor secondary alteration during weathering and …


Covid-19 Impact On Radiology Students’ Distance Learning (Summer 2021), Mary Lee, Jason Chan, Cheryann Jackson-Holmes, Renzo Marmolejo, Zoya Vinokur Jul 2021

Covid-19 Impact On Radiology Students’ Distance Learning (Summer 2021), Mary Lee, Jason Chan, Cheryann Jackson-Holmes, Renzo Marmolejo, Zoya Vinokur

Publications and Research

The Radiological Technology students have adjusted from the urgent distance learning that was enacted in the Spring of 2020, to the hybrid distance learning that is currently in place. This hybrid distance learning is the same way the incoming class of radiological technology students were taught. Both cohorts of students were tracked over the year by online anonymous surveys. We wanted to know how students were adapting to distance learning, if their focus and motivation varied over the course of the year due to changing pandemic conditions. For the students that were working, what impact did it have on their …


Direct Observation Of Chaotic Resonances In Optical Microcavities, Shuai Wang, Shuai Liu, Yilin Liu, Shumin Xiao, Zi Wang, Yubin Fan, Jiecai Han, Li Ge, Qinghai Song Jun 2021

Direct Observation Of Chaotic Resonances In Optical Microcavities, Shuai Wang, Shuai Liu, Yilin Liu, Shumin Xiao, Zi Wang, Yubin Fan, Jiecai Han, Li Ge, Qinghai Song

Publications and Research

Optical microcavities play a significant role in the study of classical and quantum chaos. To date, most experimental explorations of their internal wave dynamics have focused on the properties of their inputs and outputs, without directly interrogating the dynamics and the associated mode patterns inside. As a result, this key information is rarely retrieved with certainty, which significantly restricts the verification and understanding of the actual chaotic motion. Here we demonstrate a simple and robust approach to directly and rapidly map the internal mode patterns in chaotic microcavities. By introducing a local index perturbation through a pump laser, we report …


Evaluation Of Log P, Pka, And Log D Predictions From The Sampl7 Blind Challenge, Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, M. R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley Jun 2021

Evaluation Of Log P, Pka, And Log D Predictions From The Sampl7 Blind Challenge, Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, M. R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley

Publications and Research

The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges focuses the computational modeling community on areas in need of improvement for rational drug design. The SAMPL7 physical property challenge dealt with prediction of octanol-water partition coefficients and pKa for 22 compounds. The dataset was composed of a series of N-acylsulfonamides and related bioisosteres. 17 research groups participated in the log P challenge, submitting 33 blind submissions total. For the pKa challenge, 7 different groups participated, submitting 9 blind submissions in total. Overall, the accuracy of octanol-water log P predictions in the SAMPL7 challenge was …


Protein Motifs For Proton Transfers That Build The Transmembrane Proton Gradient, Divya Kaur, Umesh Khaniya, Yingying Zhang, M. R. Gunner Jun 2021

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 …


Covid-19 Multi-Targeted Drug Repurposing Using Few-Shot Learning, Yang Liu, You Wu, Xiaoke Shen, Lei Xie Jun 2021

Covid-19 Multi-Targeted Drug Repurposing Using Few-Shot Learning, Yang Liu, You Wu, Xiaoke Shen, Lei Xie

Publications and Research

The life-threatening disease COVID-19 has inspired significant efforts to discover novel therapeutic agents through repurposing of existing drugs. Although multi-targeted (polypharmacological) therapies are recognized as the most efficient approach to system diseases such as COVID-19, computational multi-targeted compound screening has been limited by the scarcity of high-quality experimental data and difficulties in extracting information from molecules. This study introduces MolGNN , a new deep learning model for molecular property prediction. MolGNN applies a graph neural network to computational learning of chemical molecule embedding. Comparing to state-of-the-art approaches heavily relying on labeled experimental data, our method achieves equivalent or superior prediction …


Defining The Basis Of Cyanine Phototruncation Enables A New Approach To Single-Molecule Localization Microscopy, Siddharth S. Matikonda, Dominic A. Helmerich, Mara Meub, Gerti Beliu, Philip Kollmannsberger, Alexander Greer, Markus Sauer, Martin J. Schnermann Jun 2021

Defining The Basis Of Cyanine Phototruncation Enables A New Approach To Single-Molecule Localization Microscopy, Siddharth S. Matikonda, Dominic A. Helmerich, Mara Meub, Gerti Beliu, Philip Kollmannsberger, Alexander Greer, Markus Sauer, Martin J. Schnermann

Publications and Research

The light-promoted conversion of extensively used cyanine dyes to blue-shifted emissive products has been observed in various contexts. However, both the underlying mechanism and the species involved in this photoconversion reaction have remained elusive. Here we report that irradiation of heptamethine cyanines provides pentamethine cyanines, which, in turn, are photoconverted to trimethine cyanines. We detail an examination of the mechanism and substrate scope of this remarkable twocarbon phototruncation reaction. Supported by computational analysis, we propose that this reaction involves a singlet oxygeninitiated multistep sequence involving a key hydroperoxycyclobutanol intermediate. Building on this mechanistic framework, we identify conditions to improve the …