| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Wouters, Johan
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (18/18 displayed)
- 2022Structural study of bioisosteric derivatives of 5-(1 H-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds
- 2021Triptycene Boronates, Boranes, and Boron Ate-Complexes
- 2020Synthesis, crystal structure and conformational analysis of an unexpected [1,5]dithiocine product of aminopyridine and thiovanillincitations
- 2020Complex mineralogical-geochemical sequences and weathering events in the supergene ore of the Cu–Co Luiswishi deposit (Katanga, D.R. Congo)citations
- 2017Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid statecitations
- 2015Structural and energy insights on solid-state complexes with trimethoprim: A combined theoretical and experimental investigationcitations
- 2014How cocrystallization affects solid-state tautomerism : Stanozolol case studycitations
- 2013On the influence of using a zwitterionic coformer for cocrystallizationcitations
- 2013Structural study of prolinium/fumaric acid zwitterionic cocrystalscitations
- 2012Crystal structures of low-melting ionic transition-metal complexes with N-alkylimidazole ligandscitations
- 2010Cobalt(II) complexes of nitrile-functionalized ionic liquidscitations
- 2010On the fractional crystallization of palm olein:Solid solutions and eutectic solidificationcitations
- 2010Qingheiite-(Fe2+), Na2Fe2+MgAl(PO 4)3, a new phosphate mineral from the Sebastião Cristino pegmatite, Minas Gerais, Brazilcitations
- 2010Advantages of cocrystallization in the field of solid-statepharmaceutical chemistrycitations
- 2007Expedient, direct synthesis of (L)Pt(0)(1,6-diene) complexes from H 2PtCl6citations
- 2006Determination of physical changes of inulin related to sorption isothermscitations
- 2005Head-on immobilization of DNA fragments on CVD-diamond layers
- 2000Use of Theoretical Descriptors to Characterize Cation-π Binding Sites in (Macro)molecules
Places of action
| Organizations | Location | People |
|---|
article
Use of Theoretical Descriptors to Characterize Cation-π Binding Sites in (Macro)molecules
Abstract
A metal cation-π (Na + -tryptophane) interaction was detected in the crystallographic structure of a thermophilic Bacillus stearothermophilus triosephosphate isomerase mutant (bTIMmut). The geometry of this particular interaction between a cation and an aromatic ring was analyzed, and theoretical descriptors were derived. In particular, the program GRID emerges as a rapid diagnostic tool to detect cation-π binding sites in (macro)molecules when an appropriate probe is used. This procedure offers an attractive alternative to ab initio calculated molecular electrostatic potential maps. The influence of different force fields (amber, cvff, cff91) and of a series of parameters [partial charge (q), dielectric constant (e), polarizability (via the A ij term of the nonbond Lennard-Jones potential)] was also tested in optimization procedures. The geometries of the complexes were compared to ab initio (molecular orbital - HF/6-31G**, and density functional theory - DFT[B3LYP]/6-31G**) calculations and experimental geometries of cation-π interactions observed in small molecules crystal structures. This work leads to an optimum methodology that was applied with success to the simulation of the cation-π interaction observed in bTIMmut.