Detalhe da pesquisa
1.
How do density functionals affect the Hirshfeld atom refinement?
Phys Chem Chem Phys
; 25(18): 12702-12711, 2023 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36644944
2.
Quantum Crystallography: Current Developments and Future Perspectives.
Chemistry
; 24(43): 10881-10905, 2018 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29488652
3.
Validation of X-ray Wavefunction Refinement.
Chemphyschem
; 18(23): 3334-3351, 2017 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29168318
4.
A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation.
Chemphyschem
; 17(16): 2455-60, 2016 Aug 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-27166026
5.
Electrostatic interactions in aminoglycoside-RNA complexes.
Biophys J
; 108(3): 655-65, 2015 Feb 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-25650932
6.
The influence of fluorine position on the properties of fluorobenzoxaboroles.
Bioorg Chem
; 60: 130-5, 2015 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-26004751
7.
Sunitinib: from charge-density studies to interaction with proteins.
Acta Crystallogr D Biol Crystallogr
; 70(Pt 5): 1257-70, 2014 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-24816095
8.
Exploiting the full potential of cryo-EM maps.
BBA Adv
; 5: 100113, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-38292063
9.
Transferability of atomic multipoles in amino acids and peptides for various density partitions.
J Phys Chem A
; 117(7): 1535-47, 2013 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21942712
10.
Electron density is not spherical: the many applications of the transferable aspherical atom model.
Comput Struct Biotechnol J
; 20: 6237-6243, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36420158
11.
X-ray wavefunction refinement and comprehensive structural studies on bromo-substituted analogues of 2-deoxy-d-glucose in solid state and solution.
RSC Adv
; 12(14): 8345-8360, 2022 03 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35424802
12.
Correction: X-ray wavefunction refinement and comprehensive structural studies on bromo-substituted analogues of 2-deoxy-d-glucose in solid state and solution.
RSC Adv
; 12(17): 10306, 2022 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-35427095
13.
On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model.
IUCrJ
; 7(Pt 5): 920-933, 2020 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32939284
14.
The PI3K pathway preserves metabolic health through MARCO-dependent lipid uptake by adipose tissue macrophages.
Nat Metab
; 2(12): 1427-1442, 2020 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33199895
15.
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 Crystallogr D Biol Crystallogr
; 65(Pt 5): 485-99, 2009 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-19390154
16.
Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges.
J Chem Theory Comput
; 14(12): 6336-6345, 2018 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30359528
17.
Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density.
Acta Crystallogr B Struct Sci Cryst Eng Mater
; 73(Pt 4): 598-609, 2017 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28762970
18.
Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling.
Acta Crystallogr B Struct Sci Cryst Eng Mater
; 73(Pt 4): 550-564, 2017 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28762967
19.
Finding optimal radial-function parameters for S atoms in the Hansen-Coppens multipole model through refinement of theoretical densities.
Acta Crystallogr A
; 62(Pt 3): 224-7, 2006 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-16614495
20.
Hydrogen atoms can be located accurately and precisely by x-ray crystallography.
Sci Adv
; 2(5): e1600192, 2016 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27386545