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A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/qua.560320816openalex-snapshot
Group theory of shapes of asymmetric biomolecules
inferredcites →https://doi.org/10.1002/qua.560530404openalex-snapshot
Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. I
inferredcites →https://doi.org/10.1002/qua.560530405openalex-snapshot
Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. II
inferredcites →https://doi.org/10.1007/978-94-011-1350-2openalex-snapshot
Molecular Similarity in Drug Design
inferredcites →https://doi.org/10.1007/978-94-011-1350-2_10openalex-snapshot
Methods of molecular shape similarity and topological shape design
inferredcites →https://doi.org/10.1016/0300-9084(91)90169-2openalex-snapshot
The three-dimensional structure of the aspartyl protease from the HIV-1 isolate BRU
inferredcites →https://doi.org/10.1016/s0065-3276(08)60326-3openalex-snapshot
Quantum Theory of Atoms in Molecules–Dalton Revisited
inferredcites →https://doi.org/10.1021/j100183a030openalex-snapshot
Theoretical construction of a polypeptide
inferredcites →https://doi.org/10.1021/ja00079a025openalex-snapshot
Molecular electron density Lego approach to molecule building
inferredcites →https://doi.org/10.1021/ja00083a066openalex-snapshot
First total synthesis of taxol. 1. Functionalization of the B ring
inferredcites →https://doi.org/10.1021/ja00083a067openalex-snapshot
First total synthesis of taxol. 2. Completion of the C and D rings
inferredcites →https://doi.org/10.1021/ja00105a050openalex-snapshot
Ab Initio Quality Electron Densities for Proteins: A MEDLA Approach
inferredcites →https://doi.org/10.1073/pnas.88.22.10099openalex-snapshot
Direct calculation of atomic coordinates from diffraction intensities: space group P1.
inferredcites →https://doi.org/10.1139/v94-120openalex-snapshot
Quantum chemical shape: new density domain relations for the topology of molecular bodies, functional groups, and chemical bonding
inferredcites →https://doi.org/10.1139/v94-320openalex-snapshot
Realistic, detailed images of proteins and tertiary structure elements: ab initio quality electron density calculations for bovine insulin
inferredcites →https://doi.org/10.5860/choice.32-0310openalex-snapshot
Shape in chemistry: an introduction to molecular shape and topology
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A topological analysis of molecular shape and structure
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Kernel Projector Matrices: Application to Leu 1‐zervamicin
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Molecular surfaces from the promolecule: A comparison with Hartree-Fockab initio electron density surfaces
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Fuzzy Electron‐Density Fragments as Building Blocks in Crystal‐Engineering Design
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USE OF QUANTITATIVE SHAPE–ACTIVITY RELATIONSHIPS TO MODEL THE PHOTOINDUCED TOXICITY OF POLYCYCLIC AROMATIC HYDROCARBONS: ELECTRON DENSITY SHAPE FEATURES ACCURATELY PREDICT TOXICITY
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Toward similarity measures for macromolecular bodies: Medla test calculations for substituted benzene systems
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Application of the shape group method to conformational processes: Shape and conjugation changes in the conformers of 2‐phenyl pyrimidine
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Fuzzy fragment selection strategies, basis set dependence and HF–DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry
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Improvements in the generalized hybrid orbital method
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Descriptors of Molecular Shape in 3D
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Transferability, adjustability, and additivity of fuzzy electron density fragments
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Local Electron Densities and Functional Groups in Quantum Chemistry
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Topological Similarity of Molecules and the Consequences of the Holographic Electron Density Theorem, an Extension of the Hohenberg-Kohn Theorem
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Linear Scaling Methods Using Additive Fuzzy Density Fragmentation
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Fragmentation Selection Strategies in Linear Scaling Methods
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Shape in Quantum Chemistry
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Macromolecular density matrices and electron densities with adjustable nuclear geometries
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Shape analysis of macromolecular electron densities
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From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations
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Charge-conserving electron density averaging for a set of nuclear configurations
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QSAR and the ultimate molecular descriptor: the shape of electron density clouds
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Molecular fragment shape variation index for functional groups and the holographic properties of electron density
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The Theory of Chirality Induction and Chirality Reduction in Biomolecules
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Fuzzy Measures of Molecular Shape and Size
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On the inherited “purity” of certain extrapolated density matrices
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Extended density functions
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Functional Groups in Quantum Chemistry
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Chemical bonding in proteins and other macromolecules
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Molecular similarity measures of conformational changes and electron density deformations
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Topology and the quantum chemical shape concept
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Fuzzy Electron Density Fragments in Macromolecular Quantum Chemistry, Combinatorial Quantum Chemistry, Functional Group Analysis, and Shape–Activity Relations
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A High-Resolution Shape-Fragment MEDLA Database for Toxicological Shape Analysis of PAHs
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Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment
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Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach
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Dimension Concepts and Reduced Dimensions in Toxicological QShAR Databases as Tools for Data Quality Assessment
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A Uniqueness Theorem of Molecular Recognition
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Generalized chirality and symmetry deficiency
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Fundamental Constraints on Linear Scaling Methods: Relations between the Parts and the Whole in Molecules
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Decomposition and fragmentation principles in computational chemistry
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Molecular Similarity, Quantum Topology, and Shape
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Molecular Similarity, Quantum Topology, and Shape
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Quantum Chemistry of Non-Bonded Interactions, Self-Avoiding Isodensity Contours and the Low Density Glue Bonding in Proteins
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Size Measures of Molecular Electron Densities – From the Smith Measure of Electron Pairs to Local and Global Macromolecular Measures
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Computational Chemistry in the Future of Soil Chemistry
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A trigonometrically scaled multiple tiling approach for error reduction of models built from fuzzy fragments
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A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes
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Computational Aspects of Combinatorial Quantum Chemistry
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Development and application of methods based on extremely localized molecular orbitals
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Quantum mechanics-based methods for the refinement of crystal structures and the analysis of non-covalent interactions
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