CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

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  2026 Nature Aging article Biochemistry, Genetics and Molecular Biology Genetics, Aging, and Longevity in Model Organisms

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  2025 Protein Science article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

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  2024 Cell Reports article Biochemistry, Genetics and Molecular Biology Cellular Mechanics and Interactions Open access

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  2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Cellular Mechanics and Interactions Open access

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  24

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• Mechanism of calcium permeation in a glutamate receptor ion channel

  2022 ChemRxiv preprint Neuroscience Neuroscience and Neuropharmacology Research Open access

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  2022 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

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• Calcium Permeation across the AMPA Receptor Channel: a Combined MD and QM/MM Study

  2022 ChemRxiv preprint Neuroscience Neuroscience and Neuropharmacology Research Open access

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• Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1

  2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

  2

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• Efficient quantification of lipid packing defect sensing by amphipathic peptides; comparing Martini 2 & 3 with CHARMM36

  2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  0

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• Elucidation of SARS-Cov-2 Budding Mechanisms through Molecular Dynamics Simulations of M and E Protein Complexes

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• Elucidation of SARS-Cov-2 Budding Mechanisms Through Molecular Dynamics Simulations of M and E Protein Complexes

  2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine SARS-CoV-2 and COVID-19 Research Open access

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  2021 Progress in molecular biology and translational science book-chapter Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

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• A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics

  2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

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20 results