Publications by authors named "P Baral"
Article Synopsis
- Molecular dynamics simulations are essential for understanding the behavior of biomolecules but often face challenges due to discrepancies in time scales compared to real-world experiments, prompting the development of enhanced methods.
- This study utilizes advanced techniques like oscillating chemical potential grand canonical Monte Carlo and machine learning to investigate how electronic polarizability and Mg2+ distribution influence the stability of the twister ribozyme.
- The findings highlight that incorporating electronic polarizability significantly improves simulation stability compared to traditional methods, revealing critical interactions between Mg2+ ions and RNA components that contribute to this stabilization.
Objective: To identify and assess the quality of currently available validated patient reported outcome measures (PROMs) used to measure the quality of life (QoL) impacts of ocular surface diseases (OSDs).
Methods: A literature search was performed in the PubMed, Embase, Scopus, Cochrane Library, and Web of Science databases. Articles reporting on the development, validation, and use of PROMs specific to ocular surface diseases were included for review.
Leveraging the features of the GstLAL pipeline, we present the results of a matched filtering search for asymmetric binary black hole systems with heavily misaligned spins in LIGO and Virgo data taken during the third observing run. Our target systems show strong imprints of precession whereas current searches have nonoptimal sensitivity in detecting them. After measuring the sensitivity improvement brought by our search over standard spin-aligned searches, we report the detection of 30 gravitational wave events already discovered in the latest version of the Gravitational Wave Transient Catalog.
View Article and Find Full Text PDFAn accurate force field (FF) is the foundation of reliable results from molecular dynamics (MD) simulations. In our recently published work, we developed a protocol to generate atom pair-specific Lennard-Jones (known as NBFIX in CHARMM) and through-space Thole dipole screening (NBTHOLE) parameters in the context of the Drude polarizable FF based on readily accessible quantum mechanical (QM) data to fit condensed phase experimental thermodynamic benchmarks, including the osmotic pressure, diffusion coefficient, ionic conductivity, and solvation free energy, when available. In the present work, the developed protocol is applied to generate NBFIX and NBTHOLE parameters for interactions between monatomic ions (specifically Li, Na, K, Rb, Cs, and Cl) and common functional groups found in proteins and nucleic acids.
View Article and Find Full Text PDFArticle Synopsis
- * A qualitative study involving 35 patients with non-communicable diseases revealed that facilitators for using healthcare services included free medicines, accessibility, and positive interactions with providers, while barriers included insufficient services, high costs, and lack of information.
- * The study concludes that improving the utilization of NCD services can be achieved by enhancing patient knowledge, motivation, and addressing misconceptions, along with strengthening healthcare accessibility and provider-patient communication.