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Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles
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Water orientation and dynamics in the closed and open influenza B virus M2 proton channels
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Thermodynamic Properties of Internal Water Molecules in the Hydrophobic Cavity around the Catalytic Center of Cytochrome c Oxidase
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Design of a Novel Globular Protein Fold with Atomic-Level Accuracy
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A Secondary Gate As a Mechanism for Inhibition of the M2 Proton Channel by Amantadine
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Bottom-up de novo design of functional proteins with complex structural features
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Combinatorial Approach for Exploring Conformational Space and Activation Barriers in Computer-Aided Enzyme Design
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Ultrafast proton transport in sub-1-nm diameter carbon nanotube porins
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De novo design of picomolar SARS-CoV-2 miniprotein inhibitors
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Solution structure and dynamics of a de novo designed three-helix bundle protein
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Multiscale Reactive Molecular Dynamics for Absolute p K a Predictions and Amino Acid Deprotonation
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Probing membrane protein structure using water polarization transfer solid-state NMR
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Proton transfer via a transient linear water-molecule chain in a membrane protein
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Deprotonation of D96 in Bacteriorhodopsin Opens the Proton Uptake Pathway
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Principles of conduction and hydrophobic gating in K+ channels
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Structure and drug binding of the SARS-CoV-2 envelope protein transmembrane domain in lipid bilayers
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Drying Transition in the Hydrophobic Gate of the GLIC Channel Blocks Ion Conduction
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Hydrated Excess Protons Can Create Their Own Water Wires
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Catalysis and Electron Transfer in De Novo Designed Helical Scaffolds
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De Novo Design of Xeno‐Metallo Coiled Coils
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Protein Motifs for Proton Transfers That Build the Transmembrane Proton Gradient
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Oxygen Activation and Energy Conservation by Cytochrome c Oxidase
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Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase
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De novo design of transmembrane β barrels
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X-ray Crystal Structure of the Influenza A M2 Proton Channel S31N Mutant in Two Conformational States: An Open and Shut Case
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Hydrophobic plug functions as a gate in voltage-gated proton channels
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Hydrophobic Gating in Ion Channels
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