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Optimizing Ligand Charges for Maximum Binding Affinity. A Solvated Interaction Energy Approach

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Fast summation boundary element method for calculating solvation free energies of macromolecules
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SIMS: computation of a smooth invariant molecular surface
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Energy-resolved phosphorescence of the lowest triplet state of pyrazine in a pulsed planar supersonic jet
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Charge optimization leads to favorable electrostatic binding free energy
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Theory of Electric Polarization

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Evaluation of Electrostatic Interactions
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Accurate solution of multi‐region continuum biomolecule electrostatic problems using the linearized Poisson–Boltzmann equation with curved boundary elements
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DFT plus PCM calculation for pairing specificity of Watson–Crick‐type bases in aqueous solutions
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Carboxy-monopeptidase substrate specificity of human cathepsin X
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Escherichia coli Glutaminyl-tRNA Synthetase is Electrostatically Optimized for Binding of its Cognate Substrates
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Profiling Charge Complementarity and Selectivity for Binding at the Protein Surface
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Cluster and Periodic DFT Calculations: The Adsorption of Atomic Nitrogen on M(111) (M = Cu, Ag, Au) Surfaces
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Specificity in Molecular Design: A Physical Framework for Probing the Determinants of Binding Specificity and Promiscuity in a Biological Environment
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