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Fast Approaches for Molecular Polarizability Calculations

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What this work says

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

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Automatic parameterization of force field by systematic search and genetic algorithms

inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

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Molecular polarizabilities calculated with a modified dipole interaction

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ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas [J. Chem. Inf. Comput. Sci. 43, 1058−1067 (2003)]

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Genetic algorithms for docking of actinomycin D and deoxyguanosine molecules with comparison to the crystal structure of actinomycin D-deoxyguanosine complex

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Static Dipole Polarizabilities of Organic Molecules. Ab Initio Calculations and a Predictive Model

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Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities

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Molecular and Atomic Polarizabilities: Thole's Model Revisited

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