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Protein SciVitagliano L, Esposito L.
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Isotopic Editing Unveils Ergosterol-Dependent Sugar Orientation Constraints That Stabilize Amphotericin B Channel Assemblies and May Contribute to Their Clustering. [PDF]
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Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame. [PDF]
J Chem Theory ComputLai DA, Matthews DA.
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<i>rac</i>,<i>endo</i>-9-Hy-droxy-9-methyl-tri-cyclo-[5.2.2.0<sup>2,6</sup>]undeca-4,10-dien-8-one. [PDF]
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Synthesis and structure of benzyl 4-{[4-(hex-yloxy)benzo-yl]-oxy}benzoate. [PDF]
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A curated benchmark for cofolding models on kinase conformational states. [PDF]
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Dual pseudomodular property of subgroup lattice of dihedral group
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Substrate-Specific Differences in Catalytic Strategy and Activity across Ketol-Acid Reductoisomerase Variants. [PDF]
J Phys Chem BKarvelis E, Tidor B.
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Molecular Dynamics Simulations Suggest Folded Chain Ends Compatible with the Cellulose-II Fibril Structure. [PDF]
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Enhancing Relative Binding Free Energy Calculation with Grand Canonical Monte Carlo, Water-swap Monte Carlo, Terminal-flip Monte Carlo and Replica Exchange Solute Tempering. [PDF]
J Chem Theory ComputHui C, de Groot BL.
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