-
T.
Koritsanszky,
P.
Coppens
(2001)
Chemical applications of X-ray charge-density analysis.
Chemical reviews, 101 6
-
R.
Destro,
R.
Soave,
Mario
Barzaghi
(2008)
Physicochemical properties of zwitterionic L- and DL-alanine crystals from their experimental and theoretical charge densities.
The journal of physical chemistry. B, 112 16
-
A.
Volkov,
M.
Messerschmidt,
P.
Coppens
(2007)
Improving the scattering-factor formalism in protein refinement: application of the University at Buffalo Aspherical-Atom Databank to polypeptide structures.
Acta crystallographica. Section D, Biological crystallography, 63 Pt 2
-
T.
Steiner
(1996)
L-histidyl-L-alanine dihydrate
Acta Crystallographica Section C-crystal Structure Communications, 52
-
J.
Holstein,
P.
Luger,
R.
Kalinowski,
S.
Mebs,
C.
Paulman,
B.
Dittrich
(2010)
Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin.
Acta crystallographica. Section B, Structural science, 66 Pt 5
-
Destro
(1988)
966
J. Phys. Chem., 92
-
Feng
Cheng,
Haihong
Sun,
Yong
Zhang,
Dushyant
Mukkamala,
E.
Oldfield
(2005)
A solid state 13C NMR, crystallographic, and quantum chemical investigation of chemical shifts and hydrogen bonding in histidine dipeptides.
Journal of the American Chemical Society, 127 36
-
(1996)
Acta Cryst
-
Becke
(1993)
5648
Chem. Phys., 98
-
B.
Dittrich,
C.
Hübschle,
M.
Messerschmidt,
R.
Kalinowski,
D.
Girnt,
P.
Luger
(2005)
The invariom model and its application: refinement of D,L-serine at different temperatures and resolution.
Acta crystallographica. Section A, Foundations of crystallography, 61 Pt 3
-
C.
Jelsch,
B.
Guillot,
A.
Lagoutte,
C.
Lecomte
(2005)
Advances in protein and small-molecule charge-density refinement methods using MoPro
Journal of Applied Crystallography, 38
-
C.
Hübschle,
P.
Luger,
B.
Dittrich
(2007)
Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor program InvariomTool
Journal of Applied Crystallography, 40
-
V.
Pichon-Pesme,
C.
Jelsch,
B.
Guillot,
C.
Lecomte
(2004)
A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules.
Acta crystallographica. Section A, Foundations of crystallography, 60 Pt 3
-
Clementi
(1974)
177
At. Data Nucl. Data Tables, 14
-
C.
Faerman,
S.
Price
(1990)
A TRANSFERABLE DISTRIBUTED MULTIPOLE MODEL FOR THE ELECTROSTATIC INTERACTIONS OF PEPTIDES AND AMIDES
Journal of the American Chemical Society, 112
-
Y.
Abramov,
A.
Volkov,
Guang
Wu,
P.
Coppens
(2000)
Use of X-ray Charge Densities in the Calculation of Intermolecular Interactions and Lattice Energies: Application to Glycylglycine, dl-Histidine, and dl-Proline and Comparison with Theory
Journal of Physical Chemistry B, 104
-
B.
Dittrich,
T.
Koritsanszky,
P.
Luger
(2004)
A simple approach to nonspherical electron densities by using invarioms.
Angewandte Chemie, 43 20
-
A.
Volkov,
Xue
Li,
T.
Koritsanszky,
P.
Coppens
(2004)
Ab Initio Quality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank
Journal of Physical Chemistry A, 108
-
B.
Dittrich,
C.
Bond,
R.
Kalinowski,
M.
Spackman,
D.
Jayatilaka
(2010)
Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E
CrystEngComm, 12
-
B.
Guillot,
C.
Jelsch,
A.
Podjarny,
C.
Lecomte
(2008)
Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case.
Acta crystallographica. Section D, Biological crystallography, 64 Pt 5
-
P.
Dominiak,
A.
Volkov,
Xue
Li,
M.
Messerschmidt,
P.
Coppens
(2007)
A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules.
Journal of chemical theory and computation, 3 1
-
C.
Hübschle
(2010)
MoleCoolQt - a molecule viewer for charge-density related science
Acta Crystallographica Section A, 66
-
Xue
Li,
A.
Volkov,
K.
Szalewicz,
P.
Coppens
(2006)
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.
Acta crystallographica. Section D, Biological crystallography, 62 Pt 6
-
E.
Clementi,
D.
Raimondi
(1963)
Atomic Screening Constants from SCF Functions
Journal of Chemical Physics, 38
-
A.
Madsen
(2006)
SHADE web server for estimation of hydrogen anisotropic displacement parameters
Journal of Applied Crystallography, 39
-
P.
Coppens,
Y.
Abramov,
M.
Carducci,
Boris
Korjov,
I.
Novozhilova,
C.
Alhambra,
M.
Pressprich
(1999)
Experimental Charge Densities and Intermolecular Interactions: Electrostatic and Topological Analysis of DL-Histidine
Journal of the American Chemical Society, 121
-
W.
Hummel,
J.
Hauser,
H.
Bürgi
(1990)
PEANUT: computer graphics program to represent atomic displacement parameters.
Journal of molecular graphics, 8 4
-
J.
Bąk,
P.
Dominiak,
Chick
Wilson,
K.
Woźniak
(2009)
Experimental charge-density study of paracetamol--multipole refinement in the presence of a disordered methyl group.
Acta crystallographica. Section A, Foundations of crystallography, 65 Pt 6
-
F.
Hirshfeld
(1976)
Can X‐ray data distinguish bonding effects from vibrational smearing?
Acta Crystallographica Section A, 32
-
A.
Hoser,
P.
Dominiak,
K.
Woźniak
(2009)
Towards the best model for H atoms in experimental charge-density refinement.
Acta crystallographica. Section A, Foundations of crystallography, 65 Pt 4
-
M.
Spackman,
P.
Byrom
(1996)
Molecular Electric Moments and Electric Field Gradients from X-ray Diffraction Data: Model Studies
Acta Crystallographica Section B-structural Science, 52
-
B.
Dittrich,
J.
Warren,
F.
Fabbiani,
W.
Morgenroth,
B.
Corry
(2009)
Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation.
Physical chemistry chemical physics : PCCP, 11 15
-
B.
Dittrich,
T.
Koritsanszky,
A.
Volkov,
S.
Mebs,
P.
Luger
(2007)
Novel approaches to the experimental charge density of vitamin B12.
Angewandte Chemie, 46 16
-
A.
Volkov,
Y.
Abramov,
P.
Coppens
(2001)
Density-optimized radial exponents for X-ray charge-density refinement from ab initio crystal calculations.
Acta crystallographica. Section A, Foundations of crystallography, 57 Pt 3
-
C.
Hübschle,
B.
Dittrich
(2010)
MoleCoolQt – a molecule viewer for charge-density research
Journal of Applied Crystallography, 44
-
C.
Jelsch,
M.
Teeter,
V.
Lamzin,
V.
Pichon-Pesme,
R.
Blessing,
C.
Lecomte
(2000)
Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin.
Proceedings of the National Academy of Sciences of the United States of America, 97 7
-
V.
Pichon-Pesme,
C.
Lecomte,
H.
Lachekar
(1995)
On Building a Data Bank of Transferable Experimental Electron Density Parameters Applicable to Polypeptides
The Journal of Physical Chemistry, 99
-
A.
Madsen,
H.
Sørensen,
C.
Flensburg,
R.
Stewart,
S.
Larsen
(2004)
Modeling of the nuclear parameters for H atoms in X-ray charge-density studies.
Acta crystallographica. Section A, Foundations of crystallography, 60 Pt 6
-
P.
Munshi,
C.
Jelsch,
V.
Hathwar,
T.
Row
(2010)
Experimental and Theoretical Charge Density Analysis of Polymorphic Structures: The Case of Coumarin 314 Dye
Crystal Growth & Design, 10
-
J.
Murray,
Z.
Peralta-Inga,
P.
Politzer
(2000)
Computed molecular surface electrostatic potentials of the nonionic and zwitterionic forms of glycine, histidine, and tetracycline
International Journal of Quantum Chemistry, 80
-
P.
Politzer,
Yuguang
Ma,
P.
Lane,
Monica
Concha
(2005)
Computational prediction of standard gas, liquid, and solid-phase heats of formation and heats of vaporization and sublimation
International Journal of Quantum Chemistry, 105
-
A.
Volkov,
T.
Koritsanszky,
Xue
Li,
P.
Coppens
(2004)
Response to the paper A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules, by Pichon-Pesme, Jelsch, Guillot & Lecomte (2004).
Acta crystallographica. Section A, Foundations of crystallography, 60 Pt 6
-
S.
Domagala,
C.
Jelsch
(2008)
Optimal local axes and symmetry assignment for charge-density refinement
Journal of Applied Crystallography, 41
-
P.
Dominiak,
A.
Volkov,
A.
Dominiak,
K.
Jarzembska,
P.
Coppens
(2009)
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.
Acta crystallographica. Section D, Biological crystallography, 65 Pt 5
-
B.
Dittrich,
C.
Hübschle,
Peter
Luger,
M.
Spackman
(2006)
Introduction and validation of an invariom database for amino-acid, peptide and protein molecules.
Acta crystallographica. Section D, Biological crystallography, 62 Pt 11
-
A.
Volkov,
T.
Koritsanszky,
P.
Coppens
(2004)
Combination of the exact potential and multipole methods (EP/MM) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representation of molecular electron densities
Chemical Physics Letters, 391
-
F.
Allen,
I.
Bruno
(2010)
Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data.
Acta crystallographica. Section B, Structural science, 66 Pt 3
-
B.
Zarychta,
V.
Pichon-Pesme,
B.
Guillot,
C.
Lecomte,
C.
Jelsch
(2007)
On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures.
Acta crystallographica. Section A, Foundations of crystallography, 63 Pt 2
-
M.
Spackman,
A.
Mitchell
(2001)
Basis set choice and basis set superposition error (BSSE) in periodic Hartree–Fock calculations on molecular crystals
Physical Chemistry Chemical Physics, 3
-
C.
Jelsch,
V.
Pichon-Pesme,
C.
Lecomte,
A.
Aubry
(1998)
Transferability of multipole charge-density parameters: application to very high resolution oligopeptide and protein structures.
Acta crystallographica. Section D, Biological crystallography, 54 Pt 6 Pt 2
-
(1974)
At. Data Nucl. Data Tables
-
C.
Hübschle,
P.
Luger
(2006)
MolIso– a program for colour‐mapped iso‐surfaces
Journal of Applied Crystallography, 39
-
R.
Bianchi,
R.
Destro,
C.
Gatti,
F.
Merati
(1988)
A Low-Temperature (23 K) Study of L-alanine: Topological Properties of Experimental and Theoretical Charge Distributions
-
F.
Allen
(2002)
The Cambridge Structural Database: a quarter of a million crystal structures and rising.
Acta crystallographica. Section B, Structural science, 58 Pt 3 Pt 1
-
T.
Koritsanszky,
A.
Volkov,
P.
Coppens
(2002)
Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism.
Acta crystallographica. Section A, Foundations of crystallography, 58 Pt 5
-
Ż.
Czyżnikowska,
R.
Góra,
R.
Zaleśny,
P.
Lipkowski,
K.
Jarzembska,
P.
Dominiak,
J.
Leszczynski
(2010)
Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.
The journal of physical chemistry. B, 114 29
-
B.
Dittrich,
Manuela
Weber,
R.
Kalinowski,
S.
Grabowsky,
C.
Hübschle,
P.
Luger
(2009)
How to easily replace the independent atom model - the example of bergenin, a potential anti-HIV agent of traditional Asian medicine.
Acta crystallographica. Section B, Structural science, 65 Pt 6
-
G.
Sheldrick
(2008)
A short history of SHELX.
Acta crystallographica. Section A, Foundations of crystallography, 64 Pt 1
-
C.
Brock,
J.
Dunitz,
F.
Hirshfeld
(1991)
Transferability of deformation densities among related molecules: atomic multipole parameters from perylene for improved estimation of molecular vibrations in naphthalene and anthracene
Acta Crystallographica Section B-structural Science, 47
-
Chengteh
Lee,
Weitao
Yang,
R.
Parr
(1988)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
Physical review. B, Condensed matter, 37 2
-
S.
Grabowsky,
T.
Pfeuffer,
W.
Morgenroth,
C.
Paulmann,
T.
Schirmeister,
P.
Luger
(2008)
A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds.
Organic & biomolecular chemistry, 6 13
-
G.
Murshudov,
G.
Murshudov,
A.
Vagin,
Andrey
Lebedev,
K.
Wilson,
Eleanor
Dodson
(1999)
Efficient anisotropic refinement of macromolecular structures using FFT.
Acta crystallographica. Section D, Biological crystallography, 55 Pt 1
-
B.
Dittrich,
M.
Strumpel,
M.
Schäfer,
M.
Spackman,
T.
Koritsanszky
(2006)
Invarioms for improved absolute structure determination of light-atom crystal structures.
Acta crystallographica. Section A, Foundations of crystallography, 62 Pt 3
-
D.
Liebschner,
M.
Elias,
S.
Moniot,
Bertrand
Fournier,
K.
Scott,
C.
Jelsch,
B.
Guillot,
C.
Lecomte,
E.
Chabrière
(2009)
Elucidation of the phosphate binding mode of DING proteins revealed by subangstrom X-ray crystallography.
Journal of the American Chemical Society, 131 22
-
N.
Hansen,
P.
Coppens
(1978)
Testing aspherical atom refinements on small-molecule data sets
Acta Crystallographica Section A, 34
-
A.
Volkov,
H.
King,
P.
Coppens
(2006)
Dependence of the Intermolecular Electrostatic Interaction Energy on the Level of Theory and the Basis Set.
Journal of chemical theory and computation, 2 1
-
T.
Dunning
(1970)
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
Journal of Chemical Physics, 53
-
N.
Muzet,
B.
Guillot,
C.
Jelsch,
E.
Howard,
C.
Lecomte
(2003)
Electrostatic complementarity in an aldose reductase complex from ultra-high-resolution crystallography and first-principles calculations
Proceedings of the National Academy of Sciences of the United States of America, 100
-
B.
Dittrich,
C.
Hübschle,
J.
Holstein,
F.
Fabbiani
(2009)
Towards extracting the charge density from normal-resolution data
Journal of Applied Crystallography, 42
-
S.
Johnas,
B.
Dittrich,
A.
Meents,
M.
Messerschmidt,
E.
Weckert
(2009)
Charge-density study on cyclosporine A.
Acta crystallographica. Section D, Biological crystallography, 65 Pt 3
-
Bertrand
Fournier,
E.
Bendeif,
B.
Guillot,
A.
Podjarny,
C.
Lecomte,
C.
Jelsch
(2009)
Charge density and electrostatic interactions of fidarestat, an inhibitor of human aldose reductase.
Journal of the American Chemical Society, 131 31
-
B.
Dittrich,
J.
McKinnon,
J.
Warren
(2008)
Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures.
Acta crystallographica. Section B, Structural science, 64 Pt 6