5 papers · ranked by Valyu relevance
Tanay Debnath, G. Andrés Cisneros
DNA polymerases are fundamental enzymes that play a crucial role in processing DNA with high fidelity and accuracy ensuring the faithful transmission of genetic information. The recognition of unnatural base pairs (UBPs) by polymerases, enabling their replication, represents a significant and groundbreaking discovery…
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This paper presents a simplified model of iterative compound optimization in drug/agrochemical discovery. Compounds are represented as binary strings, with project evolution simulated through random bit changes. The model reproduces key statistical features of real projects, including activity distributions and…
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The persistent failure to drug mutant forms of key oncogenes—such as TP53, KRAS, and MYC—is largely due to their lack of stable, visible binding pockets in crystal structures. These proteins are frequently labeled “undruggable,” not because they cannot be modulated, but because their ligandable sites are hidden…
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The analysis of molecular dynamics (MD) simulations is a critical but fragmented process, often requiring researchers to chain together multiple software tools and write bespoke scripts for routine structural and dynamic analyses. This workflow complexity creates a significant barrier to efficiency, standardization…
Houman Heidarabadi, Melina Graner, Holger Hesse
Profitability, reliability, and efficiency of battery systems across a broad spectrum of applications, including both stationary energy storage and automobile sectors, are critically dependent on accurate battery lifespan predic-tions. Traditional deterministic models for estimating battery longevity are inadequate, as…