Derya Vural

Tailoring Lignin Glass Transition for Enhanced PBAT Biocomposite Performance

Nara Han, Seoku Lee, Derya Vural, Semin Lee et autres

Identification of an ice recrystallization inhibiting albumin protein from wheat flour and insights from molecular dynamics simulation

Yuan Yuan, Micholas Dean Smith, Derya Vural, Hari B. Krishnan et autres

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Computational study on the impact of linkage sequence on the structure and dynamics of lignin

Derya Vural

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Molecular-level design of alternative media for energy-saving pilot-scale fibrillation of nanocellulose

Shih‐Hsien Liu, Shalini J. Rukmani, Mood Mohan, Yan Yu et autres

The outstanding mechanical properties, light weight, and biodegradability of cellulose nanofibrils (CNFs) make them promising components of renewable and sustainable next-generation reinforced composite biomaterials and bioplastics. Manufacturing CNFs at a pilot scale requires disc-refining fibrillation of dilute cellulose fibers in aqueous pulp …

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Synthesis, characterization and molecular docking studies of novel Schiff bases bearing 1-(o-tolyl)-4-(phenoxymethyl)-(1H)1,2,3-triazole derivatives

Selbi Keskin, Derya Vural

Compounds including a triazole skeleton and an imine functional group in their structures have a broad range of applications in drug discovery due to their biological activities. Herein, the novel Schiff bases bearing 1-(o-tolyl)-4-(phenoxymethyl)-(1H)1,2,3-triazole derivatives were synthesized and the structures of newly …

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Water molecule ordering on the surface of an intrinsically disordered protein

Derya Vural, Utsab R. Shrestha, Loukas Petridis, Jeremy C. Smith

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Synthesis and Spectroscopic Characterization of Novel Pyridine-based N-acyl Hydrazone Derivatives and Molecular Docking Studies on Glucosamine-6-Phosphate

Derya Vural, Selbi Keskin

Antimicrobial resistance in infectious diseases caused by organisms such as bacteria, fungi, viruses, and parasites has led to an increase in studies and demands for new antimicrobial drug development. The compounds including pyridine and N-acylhydrazone skeletons in their structures have a large …

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Polymer principles behind solubilizing lignin with organic cosolvents for bioenergy

Derya Vural, Jeremy C. Smith, Loukas Petridis

Polymer theory, developed for simple homopolymers, is applicable to the interaction of lignin with aprotic organic pretreatment solvents.

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Dynamics of Lignin: Molecular Dynamics and Neutron Scattering

Derya Vural

Lignocellulosic biomass, the major secondary plant cell wall material, is composed of three major components: lignin, hemicellulose, and cellulose. Lignin, an amorphous polymer that does not have a regular chemical structure, plays an important role in the recalcitrance of lignocellulosic biomass to …

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Determination of Dynamical Heterogeneity from Dynamic Neutron Scattering of Proteins

Derya Vural, Jeremy C. Smith, H. R. Glyde

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Impact of hydration and temperature history on the structure and dynamics of lignin

Derya Vural, Catalin P. Gainaru, Hugh O’Neill, Yunquiao Pu et autres

At a given temperature during a heating/cooling cycle, lignin is more dynamic upon cooling, which may guide efficient biomass processing.

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Dynamics of the lignin glass transition

Derya Vural, Jeremy C. Smith, Loukas Petridis

The dynamics of lignin, a complex and heterogeneous major plant cell-wall macromolecule, is of both fundamental and practical importance. Lignin is typically heated to temperatures above its glass transition to facilitate its industrial processing. We performed molecular dynamics simulations to investigate the …

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