Research graph
References from Electron density is not spherical: the many applications of the transferable aspherical atom model. Local targets link to admitted publications; unresolved targets remain external evidence.
The Distribution of the Electrons in Atoms
10.1038/095343b0 · 1915 · External reference
10.1093/acprof:oso/9780199659845.001.0001
10.1093/acprof:oso/9780199659845.001.0001 · 2013 · External reference
Crystal structure of small protein crambin at 0.48Å resolution
10.1107/s1744309110052607 · 2011 · External reference
10.1038/nature18001
10.1038/nature18001 · External reference
Unresolved reference
2020 · External reference
Ideas of quantum chemistry. Volume 2: Interactions
2020 · External reference
10.1002/chem.201705952
10.1002/chem.201705952 · External reference
A universal and straightforward approach to include penetration effects in electrostatic interaction energy estimation
10.1002/cphc.201600390 · 2016 · External reference
New refinement strategies for pseudoatom databank - towards wider range of application
2022 · External reference
A comparison between experimental and theoretical aspherical atom scattering factors for charge density refinement of large molecules
10.1107/s0108767304004246 · 2004 · External reference
An improved experimental databank of transferable multipolar atom models - ELMAM2. construction details and applications
10.1107/s0108767312008197 · 2012 · External reference
10.1021/acs.jcim.2c00144
10.1021/acs.jcim.2c00144 · External reference
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Databank. Impact of Surrounding Atoms on Electron Density from Cluster Analysis
10.1021/acs.jcim.2c00145 · 2022 · External reference
The generalized invariom database (GID)
10.1107/s2052519213002285 · 2013 · External reference
Transferability of multipole charge density parameters for supramolecular synthons: A new tool for quantitative crystal engineering
10.1021/cg101540y · 2011 · External reference
A theoretical-electron-density databank using a model of real and virtual spherical atoms
10.1107/s2052520617008204 · 2017 · External reference
Aspherical scattering factors for SHELXL - model, implementation and application
10.1107/s2053273318013840 · 2019 · External reference
X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations
10.1107/s0108767308005709 · 2008 · External reference
Extremely localized molecular orbitals: theory and applications
10.1007/s00214-006-0200-7 · 2007 · External reference
10.1107/s2052252514014845
10.1107/s2052252514014845 · External reference
Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability
10.1021/acs.jctc.5b01007 · 2016 · External reference
10.1126/sciadv.1600192
10.1126/sciadv.1600192 · External reference
10.1107/s2052252519007358
10.1107/s2052252519007358 · External reference
10.1016/j.molstruc.2020.127934
10.1016/j.molstruc.2020.127934 · External reference
10.1107/s2052252520010441
10.1107/s2052252520010441 · External reference
10.1107/s1600576721002545
10.1107/s1600576721002545 · External reference
10.1002/cphc.201700810
10.1002/cphc.201700810 · External reference
10.1107/s2052252522000690
10.1107/s2052252522000690 · External reference
How to easily replace the independent atom model – the example of bergenin, a potential anti-HIV agent of traditional Asian medicine
10.1107/s0108768109046060 · 2009 · External reference
Wave function for beryllium from x-ray diffraction data
10.1103/physrevlett.80.798 · 1998 · External reference
On the termination of the X-ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ
10.1107/s2053273322003746 · 2022 · External reference
On the possibility of the observation of valence electron density for individual bonds in proteins in conventional difference maps
10.1107/s0907444903026209 · 2004 · External reference
On macromolecular refinement at subatomic resolution with interatomic scatterers
10.1107/s0907444907046148 · 2007 · External reference
X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework
10.1107/s2053273318005478 · 2018 · External reference
Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming
10.1107/s2053273319015870 · 2020 · External reference
The maximum-entropy method in superspace
10.1107/s010876730301434x · 2003 · External reference
Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape
10.1107/s0567739479000127 · 1979 · External reference
Testing aspherical atom refinements on small-molecule data sets
10.1107/s0567739478001886 · 1978 · External reference
Transferability of deformation densities among related molecules: atomic multipole parameters from perylene for improved estimation of molecular vibrations in naphthalene and anthracene
10.1107/s0108768191003932 · 1991 · External reference
On building a data bank of transferable experimental electron density parameters applicable to polypeptides
10.1021/j100016a071 · 1995 · External reference
Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases
10.1107/s0108767310049731 · 2011 · External reference
Improving the scattering-factor formalism in protein refinement: application of the University at Buffalo Aspherical-Atom Databank to polypeptide structures
10.1107/s0907444906044453 · 2007 · External reference
Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with a multipolar pseudoatom data bank
10.1107/s2059798322005836 · 2022 · External reference
Transferability of Multipole Charge-Density Parameters: Application to Very High Resolution Oligopeptide and Protein Structures
10.1107/s0907444998004466 · 1998 · External reference
On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures
10.1107/s0108767306053748 · 2007 · External reference
10.1073/pnas.97.7.3171
10.1073/pnas.97.7.3171 · External reference
Elucidation of the phosphate binding mode of ding proteins revealed by subangstrom x-ray crystallography
10.1021/ja901900y · 2009 · External reference
Charge density and electrostatic interactions of fidarestat, an inhibitor of human aldose reductase
10.1021/ja8095015 · 2009 · External reference
Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model
10.1107/s0108767312016571 · 2012 · External reference
Aceclofenac and interactions analysis in the crystal and cox protein active site
10.1016/j.molstruc.2019.127600 · 2020 · External reference
π)Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis
10.1107/s2052520622001457 · 2022 · External reference
Electron density based analysis of n-h...o=c hydrogen bonds and electrostatic interaction energies in high-resolution secondary protein structures: insights from quantum crystallographic approaches
10.1039/d0ce00577k · 2020 · External reference
A simple approach to nonspherical electron densities by using invarioms
10.1002/anie.200353596 · 2004 · External reference
Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism
10.1107/s0108767302010991 · 2002 · External reference
The invariom model and its application: refinement of d, l-serine at different temperatures and resolution
10.1107/s0108767305005039 · 2005 · External reference
Invariom-model refinement of l-valinol
10.1107/s0108270106037358 · 2006 · External reference
Using invariom modelling to distinguish correct and incorrect central atoms in ‘duplicate structures’ with neighbouring 3d elements
10.1107/s2052520617010745 · 2017 · External reference
10.1515/zkri-2018-2076
10.1515/zkri-2018-2076 · External reference
Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder
10.1107/s2052520618010120 · 2018 · External reference
10.1515/znb-2018-0179
10.1515/znb-2018-0179 · External reference
10.1515/znb-2016-0178
10.1515/znb-2016-0178 · External reference
10.1515/znb-2020-0170
10.1515/znb-2020-0170 · External reference
Studying the hydrogen atom position in the strong-short intermolecular hydrogen bond of pure and 5-substituted 9-hydroxyphenalenones by invariom refinement and oniom cluster computations
10.1515/zkri-2020-0022 · 2020 · External reference
Ab initio quality electrostatic atomic and lar properties including intermolecular energies from a transferable theoretical pseudoatom databank
10.1021/jp0379796 · 2004 · External reference
A theoretical databank of transferable aspherical atoms and its application to electrostatic interaction energy calculations of macromolecules
10.1021/ct6001994 · 2007 · External reference
New version of the theoretical databank of transferable aspherical pseudoatoms, UBDB2011 - towards nucleic acid modelling
10.1107/s0108767311042176 · 2012 · External reference
Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure-activity studies
10.1107/s2053273319000482 · 2019 · External reference
Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry
10.1107/s0108768102004895 · 2002 · External reference
Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism
10.1107/s0108767302010991 · 2002 · External reference
Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data
10.1107/s2059798316006355 · 2016 · External reference
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
10.1107/s2052520620002917 · 2020 · External reference
10.1002/jcc.20035
10.1002/jcc.20035 · External reference
10.1002/jcc.21367
10.1002/jcc.21367 · External reference
Combination of the exact potential and multipole methods (ep/mm) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representation of molecular electron densities
10.1016/j.cplett.2004.04.097 · 2004 · External reference
Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning
10.1002/jcc.20023 · 2004 · External reference
A comparative study of transferable aspherical pseudoatom databank and classical force fields for predicting electrostatic interactions in molecular dimers
10.1021/ct4011129 · 2014 · External reference
Unresolved reference
2007 · External reference
Perturbation theory approach to intermolecular potential energy surfaces of van der waals complexes
10.1021/cr00031a008 · 1994 · External reference
First-order intermolecular interaction energies from kohn-sham orbitals
10.1016/s0009-2614(02)00538-9 · 2002 · External reference
Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials
10.1107/s0907444906013072 · 2006 · External reference
A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules
10.1021/ct6001994 · 2007 · External reference
Combining crystallographic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in an enzyme–substrate complex: influenza neuraminidase inhibition
10.1107/s0907444909009433 · 2009 · External reference
Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs
10.1021/jp101258q · 2010 · External reference
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers
10.1021/ct4011129 · 2014 · External reference
10.1107/s1399004714002351
10.1107/s1399004714002351 · External reference
10.1016/j.bpj.2014.12.020
10.1016/j.bpj.2014.12.020 · External reference
10.1107/s2052252518006346
10.1107/s2052252518006346 · External reference
10.3390/molecules26133872
10.3390/molecules26133872 · External reference
10.1107/s2053273321005532
10.1107/s2053273321005532 · External reference
10.1515/znb-2019-0154
10.1515/znb-2019-0154 · External reference
Refinement of organic crystal structures with multipolar electron scattering factors
10.1107/s2053273319015304 · 2020 · External reference
10.1107/s160057672100580x
10.1107/s160057672100580x · External reference
