Jurica Novak

Data‐Driven Spectral Prediction for Accelerating Large‐Scale Electronic Structure Calculations

Abhiram Badrinarayanan, Davor Davidović, Edoardo Di Napoli, Jurica Novak et autres

ABSTRACT Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the associated large, sparse generalized eigenproblems remains a critical computational bottleneck on exascale architectures. In the context of …

hr, de, fr (code pays fourni par la source)

From Descriptor Learning to Binding Stability: An Explainable Machine Learning Pipeline for EGFR Double-Mutant Inhibitor Discovery

Jurica Novak

Drug resistance arising during cancer development and progression remains a major challenge in the treatment of epidermal growth factor receptor (EGFR)-driven tumors, particularly those harboring the clinically relevant T790M/L858R double mutation. In this study, we developed an integrated computational workflow combining explainable …

hr (code pays fourni par la source)

Perceived Rabbit Care Knowledge Does Not Consistently Align with Owner-Reported Husbandry Practices: A Survey of Pet Rabbit Owners in Croatia

Magdalena Neva Oelsner, Ivana Sabolek, Jurica Novak, Gordana Gregurić Gračner

The welfare of pet rabbits is frequently compromised despite increasing recognition of their complex behavioural and physiological needs. Although owner knowledge is considered an important determinant of animal care, the relationship between perceived knowledge and actual husbandry practices remains poorly understood. This …

hr (code pays fourni par la source)

Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations

Abhiram Badrinarayanan, Davor Davidović, Edoardo Di Napoli, Jurica Novak et autres

Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the associated large, sparse generalized eigenproblems remains a critical computational bottleneck on exascale architectures. In the context of the …

hr, fr, de (code pays fourni par la source)

Update on inhibitors of 17β-hydroxysteroid dehydrogenase type 1: Reports on structure-function relationship, docking and molecular dynamic simulations

Manuel Martinović, Marketa Sedlacek Miskerikova, Jurica Novak, Tea Lanišnik Rižner

hr, cz, si (code pays fourni par la source)

The Synthesis, in Silico Characterization and in Vitro and in Vivo Evaluation of Platinum (IV) Complexes as Potential Breast-Cancer Treatments

Jurica Novak, Alena R. Zykova, Vikas Kumar, Vladimir V. Sharutin et autres

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CCDC 2491438: Experimental Crystal Structure Determination

Tomislav Jednačak, Ivica Đilovic, Milenko Korica, Tomislav Balić et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

Macrocyclic N4O4 - donor Schiff bases: the effect of an aldehyde precursor on structure, conformation and properties

Tomislav Jednačak, Ivica Đilović, Milenko Korica, Tomislav Balić et autres

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Design, Synthesis, and Anticancer Assessment of Benzylated Pyrrole‐Based Pyrido[2,3‐ d ]Pyrimidines as Thymidylate Synthase Inhibitors

Adarsh M. Kumar, Sonu Rajput, Ankit Kumar Singh, Vineet Prajapati et autres

ABSTRACT Globally, colorectal cancer ( CRC ) is the second most common cause of cancer‐related deaths and the third most common cancer. Thymidylate synthase ( TS ), a key enzyme involved in DNA biosynthesis, has emerged as a promising molecular target for …

in, hr (code pays fourni par la source)

New Insights into Complex PTSD Treatment: Focus on TAAR1 Agonists

David-Mandl V. Tseilikman, Vadim Eduardovich Tseilikman, Vladislav A. Shatilov, Daria Alexeevna Obukhova et autres

Background/Objectives: The therapeutic potential of selective trace amine-associated receptor 1 (TAAR1) agonists has been established in multiple animal models of depression and anxiety. PTSD is a debilitating psychiatric disorder frequently characterized by anxiety and often comorbid with major depressive disorder. Complex PTSD …

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Pyrimidin-4-bromobenzenesulfonamide/-4-nitrobenzenesulfonamide hybrids as potential BRAFV600E inhibitors: experimental, computational and biological evaluations

Ankit Kumar Singh, Adarsh Kumar, Harshwardhan Singh, Manuel Martinović et autres

in, hr (code pays fourni par la source)

Targeted design, synthesis, molecular dynamics, ADME and in –vitro anticancer assessment of oxo-tetrahydro-pyrimidin-benzenesulfonamide hybrids as potential BRAFV600E inhibitors

Ankit Kumar Singh, Adarsh Kumar, Harshwardhan Singh, Prateek Pathak et autres

BRAF mutations appear to varying degrees in human cancers. Proposed oxo-tetrahydro-pyrimidin-benzenesulfonamide hybrids target [αC-OUT/DFG-IN] conformation of BRAF V600E similar to second-generation FDA-approved drugs. Nine compounds (S1–S9) were synthesized and spectrally characterized using Mass, HRMS, 1 H, and 13 C NMR. All synthesized …

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