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Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning.
Academic Article
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Understanding the effect of polylysine architecture on DNA binding using molecular dynamics simulations.
Academic Article
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Deciphering Antifungal Drug Resistance in Pneumocystis jirovecii DHFR with Molecular Dynamics and Machine Learning.
Academic Article
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Unfixed cryosections of striated muscle to study dynamic molecular events.
Academic Article
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Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics
Academic Article
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Structural stability of disulfide mutants of basic pancreatic trypsin inhibitor: a molecular dynamics study.
Academic Article
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Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study.
Academic Article
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X-Ray crystal structure and molecular dynamics simulations of silver hake parvalbumin (Isoform B).
Academic Article
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Molecular Dynamics Simulation
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Schiffer, Celia
Person
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Massi, Francesca
Person
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Combined use of molecular dynamics simulations and NMR to explore peptide bond isomerization and multiple intramolecular hydrogen-bonding possibilities in a cyclic pentapeptide, cyclo(Gly-Pro-D-Phe-Gly-Val).
Academic Article
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Conformational analysis of a highly potent dicyclic gonadotropin-releasing hormone antagonist by nuclear magnetic resonance and molecular dynamics.
Academic Article
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Cooperative fluctuations of unliganded and substrate-bound HIV-1 protease: a structure-based analysis on a variety of conformations from crystallography and molecular dynamics simulations.
Academic Article
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Differential Flap Dynamics in Wild-type and a Drug Resistant Variant of HIV-1 Protease Revealed by Molecular Dynamics and NMR Relaxation.
Academic Article
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