Publications by authors named "Nithishwer Mouroug-Anand"

Absolute binding free energies play a crucial role in drug development, particularly as part of the lead discovery process. In recent work, we showed how predictions directly could support drug development by ranking and recommending favorable ideas over unfavorable ones. Here, we demonstrate a Python workflow that enables the calculation of ABFEs with minimal manual input effort, such as the receptor PDB and ligand SDF files, and outputs a .

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Pancreatic ductal adenocarcinoma (PDAC) is among the deadliest types of cancer and has a 5-year survival of less than 8% owing to its complex biology. As PDAC is refractory to immunotherapy, we need to understand the functional dynamics of T cells in the PDAC microenvironment to develop alternative therapeutic strategies. In this study, we performed RNA velocity-based pseudotime analysis on a scRNA-seq dataset from surgically resected human PDAC specimens to gain insight into temporal gene expression patterns that best characterize the cell fates.

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Article Synopsis
  • Promoters significantly influence gene expression and transcriptional regulation, with heterologous promoter engineering being key for controlling transcription levels in model organisms.* -
  • The study highlights a lack of theoretical methods to predict promoter strength based on nucleotide sequence, despite many promoter libraries existing.* -
  • A new theoretical model is proposed that identifies the -49-10 sequence as crucial for predicting promoter strength, and tools are provided for quantifying promoter strength.*
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The evolution of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus since its emergence in 2019 has yielded several new viral variants with varied infectivity, disease severity, and antigenicity. Although most mutations are expected to be relatively neutral, mutations at the Spike region of the genome have shown to have a major impact on the viral transmission and infection in humans. Therefore, it is crucial to survey the structures of spike protein across the global virus population to contextualize the rate of therapeutic success against these variants.

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The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) which is a novel human coronavirus strain (HCoV) was initially reported in December 2019 in Wuhan City, China. This acute infection caused pneumonia-like symptoms and other respiratory tract illness. Its higher transmission and infection rate has successfully enabled it to have a global spread over a matter of small time.

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Tuberculosis is a bacterial disease caused by It is known to be the second-largest cause of death and models a severe risk to public health throughout the world. Though it affects people of almost every age, individuals with weakened immune systems, (e.g.

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