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Results 171 to 180 of about 633,406 (289)

Selective Separation of the Rare Earth Elements Dysprosium and Neodymium via Tailoring Nanocellulose Chemical Structure

Advanced Functional Materials, EarlyView.
Dicarboxylate‐modified anionic hairy cellulose nanocrystals exhibit a high selectivity for dysprosium(III) over neodymium(III). This selectivity arises from disordered dicarboxylate cellulose “hairs” that enable cooperative ionic coordination, hydrogen bonding, and strain‐induced conformational shrinkage.
Roya Koshani +6 more
wiley +1 more source

Molecular dynamics simulations of temperature-dependent PET binding in PETase, ThermoPETase, and FAST-PETase. [PDF]

RSC Adv
Karaoli A +6 more
europepmc +1 more source

Ultrastable Photoactive Halide Perovskite Nanocrystal‐Sensitized SnO2 Nanorods for Room‐Temperature NO2 Detection

Advanced Functional Materials, EarlyView.
ABSTRACT Metal oxide (MOx)‐based NO2 gas sensors typically require high temperatures or ultraviolet light, limiting their practical use. To enable visible‐light activation at room temperature, efficient and stable photosensitizers should be integrated with nanostructured MOx hosts.
Yeonji Yuk +10 more
wiley +1 more source

EquilibraTor streamlines molecular dynamics simulations in a single execution. [PDF]

Comput Struct Biotechnol J
Cediel-Becerra JDD, Silva JCF, Dias R.
europepmc +1 more source

Exciton‐Polaritons in Nanoscale Metal‐Organic Frameworks: A Platform for the Reversible Modulation of Strong Light‐Matter Coupling via the Chemical Environment

Advanced Functional Materials, EarlyView.
Strong exciton‐photon coupling is achieved by integrating porphyrin ligand‐based MOF nanoparticles in optical cavities, as evidenced by pronounced polariton branch anticrossing. The porous nature of the resonator enables precise, reversible tuning via vapor pressure, unlocking unprecedented chemical‐environment controlled dynamic polaritonic platforms ...
Beatriz de Sola‐Báez +7 more
wiley +1 more source

Molecular dynamics simulations elucidate the role of the F-F' loop in substrate entry into CYP3A4. [PDF]

Commun Chem
Yan J, Hirao H.
europepmc +1 more source

Quasi‐Static to Supersonic Energy Absorption of Nanoarchitected Tubulanes and Schwarzites

Advanced Functional Materials, EarlyView.
Nanoarchitected energy‐absorptive Tubulanes exhibit record energy absorption under quasi‐static conditions and exceptional inelastic energy dissipation under 750 m s−1 ballistics impact, with high performance spanning strain rates of 12 orders of magnitude.
Peter Serles +16 more
wiley +1 more source

Probing Solution Dynamics of Tissue Factor Using Molecular Dynamics Simulations Guided by NMR Chemical Shifts. [PDF]

J Phys Chem B
Lihan M +4 more
europepmc +1 more source

Bio‐Inspired Molecular Events in Poly(Ionic Liquids)

Advanced Functional Materials, EarlyView.
Originating from dipolar and polar inter‐ and intra‐chain interactions of the building blocks, the topologies and morphologies of poly(ionic liquids) (PIL) govern their nano‐ and micro‐processibility. Modulating the interactions of cation‐anion pairs with aliphatic dipolar components enables the tunability of properties, facilitated by “bottom‐up ...
Jiahui Liu, Marek W. Urban
wiley +1 more source

Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations. [PDF]

PLoS One
Hasan MM +4 more
europepmc +1 more source

molecular dynamics
molecular docking
computer simulation

molecular dynamics simulation
hydrogen bonding
models, molecular

protein conformation