Results 201 to 210 of about 16,328 (286)
Koopman mode decomposition of thermodynamic dissipation in nonlinear Langevin dynamics. [PDF]
Proc Natl Acad Sci U S ASekizawa D, Ito S, Oizumi M.
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Protein Science, Volume 35, Issue 6, June 2026.Abstract Lipopolysaccharides (LPS) are the principal chemical component of the outer leaflet of Gram‐negative bacteria and constitute the first barrier of defense against foreign molecules. Inhibition of LPS transport presents a novel concept for antibiotic discovery, and components of the transport bridge are targets of antimicrobial peptides. LptD, a
Wenzhao Dai +5 more
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Operator-level quantum acceleration of non-logconcave sampling. [PDF]
Proc Natl Acad Sci U S ALeng J, Ding Z, Chen Z, Lin L.
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Functional dynamics of water in New Delhi metallo‐β‐lactamase catalysis
Protein Science, Volume 35, Issue 6, June 2026.Abstract Water plays a critical role in the hydrolysis of antibiotics by New Delhi metallo‐β‐lactamases (NDMs). The reaction proceeds through a nucleophilic attack on the β‐lactam ring, followed by cleavage of the C–N bond and formation of an anionic nitrogen intermediate. This intermediate is then protonated by a water molecule diffusing from the bulk
Palanisamy Kandhan +3 more
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Protein Science, Volume 35, Issue 6, June 2026.Abstract Surfactant protein D (SP‐D) plays a vital role in innate immunity by recognizing and binding to glycans on the surfaces of various pathogens. The oligomerization of SP‐D into dodecameric structures enhances its pathogen‐binding and antiviral activities.
Deng Li, Mona S. Minkara
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Systematic comparison of inverse Langevin function approximations in stochastic dumbbell dynamics. [PDF]
J Nonnewton Fluid MechCromer M, Vasquez PA.
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ERK autoinhibition mechanism informs a drug combination strategy
Protein Science, Volume 35, Issue 6, June 2026.Abstract ERK is a key regulator in the MAPK pathway, controlling essential cell processes through dual‐phosphorylation‐based activation. We investigate the conformational equilibrium between inactive and active ERK states, which is controlled allosterically by its structurally unique C‐terminal L16 segment.
Clil Regev, Hyunbum Jang, Ruth Nussinov
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Small, Volume 22, Issue 33, 12 June 2026.Ligations of staple strands by ligase at 64 nick sites on DNA origami can be quantitatively mapped. While ligations preferentially occur at the trapezoid edges rather than at inner sites, excellent agreement between the experimental ligation yields and docking simulations suggests that this is a result of variations in the ligase docking probability ...
Konrad Hacker +5 more
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Non-Markovian Entropy Dynamics in Living Systems from the Keldysh Formalism. [PDF]
Entropy (Basel)Liu F, Guo M, Tan H, Wang Y.
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Small, Volume 22, Issue 32, 8 June 2026.Coarse‐grained simulations show that the formation of transient anionic–cationic lipid pairs regulates the rate‐limiting step for the lamellar‐to‐hexagonal phase transition in mixtures of anionic and cationic lipids mimicking the endosomal membrane after fusion with lipid‐based nanoparticles, thus playing an important role in the endosomal escape of ...
David Noel Zimmer +2 more
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