scholarly journals Correction: Peptide Bond Distortions from Planarity: New Insights from Quantum Mechanical Calculations and Peptide/Protein Crystal Structures

PLoS ONE ◽  
2014 ◽  
Vol 9 (1) ◽  
Author(s):  
Roberto Improta ◽  
Luigi Vitagliano ◽  
Luciana Esposito
Keyword(s):  
Crystal Structures ◽  
Peptide Bond ◽  
Protein Crystal ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

scholarly journals Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on

2015 ◽  
Vol 17 (5) ◽  
pp. 2917-2934 ◽  
Author(s):  
Eva Zurek ◽  
Wojciech Grochala
Keyword(s):  
Quantum Mechanics ◽  
Crystal Structures ◽  
Quantum Mechanical ◽  
Extreme Conditions ◽  
Quantum Mechanical Calculations ◽  
Structures And Properties

The role of quantum mechanical calculations in understanding and predicting the behavior of matter at extreme pressures is discussed in this feature contribution.

scholarly journals Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

2019 ◽  
Vol 10 (7) ◽  
pp. 2218-2227 ◽  
Author(s):  
Iva Lukac ◽  
Hend Abdelhakim ◽  
Richard A. Ward ◽  
Stephen A. St-Gallay ◽  
Judith C. Madden ◽  
...  
Keyword(s):  
Lactate Dehydrogenase ◽  
Ligand Binding ◽  
Crystal Structures ◽  
Binding Affinity ◽  
Quantum Mechanical ◽  
Quantum Calculations ◽  
Quantum Mechanical Calculations

Quantum calculations plus lipophilicity (log P) lead to usefully accurate predictions of binding affinity that allow correction of crystal structures.

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole
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