116 related articles for article (PubMed ID: 26620173)
1. Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?
de Courcy B; Piquemal JP; Gresh N
J Chem Theory Comput; 2008 Oct; 4(10):1659-68. PubMed ID: 26620173
[TBL] [Abstract][Full Text] [Related]
2. Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential.
Piquemal JP; Chevreau H; Gresh N
J Chem Theory Comput; 2007 May; 3(3):824-37. PubMed ID: 26627402
[TBL] [Abstract][Full Text] [Related]
3. Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry.
Kwapien K; Damergi M; Nader S; El Khoury L; Hobaika Z; Maroun RG; Piquemal JP; Gavara L; Berthomieu D; Hernandez JF; Gresh N
J Phys Chem B; 2017 Jul; 121(26):6295-6312. PubMed ID: 28574718
[TBL] [Abstract][Full Text] [Related]
4. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
Gresh N; Piquemal JP; Krauss M
J Comput Chem; 2005 Aug; 26(11):1113-30. PubMed ID: 15934064
[TBL] [Abstract][Full Text] [Related]
5. Development, validation, and applications of anisotropic polarizable molecular mechanics to study ligand and drug-receptor interactions.
Gresh N
Curr Pharm Des; 2006; 12(17):2121-58. PubMed ID: 16796560
[TBL] [Abstract][Full Text] [Related]
6. Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured waters.
Gresh N; El Hage K; Perahia D; Piquemal JP; Berthomieu C; Berthomieu D
J Comput Chem; 2014 Nov; 35(29):2096-106. PubMed ID: 25212748
[TBL] [Abstract][Full Text] [Related]
7. Analysis of the interactions taking place in the recognition site of a bimetallic Mg(II)-Zn(II) enzyme, isopentenyl diphosphate isomerase. a parallel quantum-chemical and polarizable molecular mechanics study.
Gresh N; Audiffren N; Piquemal JP; de Ruyck J; Ledecq M; Wouters J
J Phys Chem B; 2010 Apr; 114(14):4884-95. PubMed ID: 20329783
[TBL] [Abstract][Full Text] [Related]
8. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.
Chaudret R; Gresh N; Narth C; Lagardère L; Darden TA; Cisneros GA; Piquemal JP
J Phys Chem A; 2014 Sep; 118(35):7598-612. PubMed ID: 24878003
[TBL] [Abstract][Full Text] [Related]
9. Substituent-modulated affinities of halobenzene derivatives to the HIV-1 integrase recognition site. Analyses of the interaction energies by parallel quantum chemical and polarizable molecular mechanics.
El Hage K; Piquemal JP; Hobaika Z; Maroun RG; Gresh N
J Phys Chem A; 2014 Oct; 118(41):9772-82. PubMed ID: 25230384
[TBL] [Abstract][Full Text] [Related]
10. Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates.
Gresh N; de Courcy B; Piquemal JP; Foret J; Courtiol-Legourd S; Salmon L
J Phys Chem B; 2011 Jun; 115(25):8304-16. PubMed ID: 21650197
[TBL] [Abstract][Full Text] [Related]
11. Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1,2,4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC.
Kwapien K; Gavara L; Docquier JD; Berthomieu D; Hernandez JF; Gresh N
J Comput Chem; 2021 Jan; 42(2):86-106. PubMed ID: 33169865
[TBL] [Abstract][Full Text] [Related]
12. Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.
Gresh N; Kafafi SA; Truchon JF; Salahub DR
J Comput Chem; 2004 Apr; 25(6):823-34. PubMed ID: 15011254
[TBL] [Abstract][Full Text] [Related]
13. On the importance and origin of aromatic interactions in chemistry and biodisciplines.
Riley KE; Hobza P
Acc Chem Res; 2013 Apr; 46(4):927-36. PubMed ID: 22872015
[TBL] [Abstract][Full Text] [Related]
14. Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations.
Ahlstrand E; Hermansson K; Friedman R
J Phys Chem A; 2017 Apr; 121(13):2643-2654. PubMed ID: 28272891
[TBL] [Abstract][Full Text] [Related]
15. Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexes.
Chaudret R; Gresh N; Parisel O; Piquemal JP
J Comput Chem; 2011 Nov; 32(14):2949-57. PubMed ID: 21793002
[TBL] [Abstract][Full Text] [Related]
16. Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules-Preliminary validations of a polarizable potential by ab initio quantum chemistry.
Gresh N; Perahia D
J Comput Chem; 2021 Jul; 42(20):1430-1446. PubMed ID: 34101861
[TBL] [Abstract][Full Text] [Related]
17. Substituent effects on the edge-to-face aromatic interactions.
Lee EC; Hong BH; Lee JY; Kim JC; Kim D; Kim Y; Tarakeshwar P; Kim KS
J Am Chem Soc; 2005 Mar; 127(12):4530-7. PubMed ID: 15783237
[TBL] [Abstract][Full Text] [Related]
18. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.
Gresh N; Cisneros GA; Darden TA; Piquemal JP
J Chem Theory Comput; 2007 Nov; 3(6):1960-1986. PubMed ID: 18978934
[TBL] [Abstract][Full Text] [Related]
19. Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components.
Sedlák R; Fanfrlík J; Hnyk D; Hobza P; Lepsík M
J Phys Chem A; 2010 Oct; 114(42):11304-11. PubMed ID: 20831237
[TBL] [Abstract][Full Text] [Related]
20. Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory.
Ansorg K; Tafipolsky M; Engels B
J Phys Chem B; 2013 Sep; 117(35):10093-102. PubMed ID: 23924321
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
