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Molecular Modeling :: Publications


17. Authors: Guzzi, C.; Alfarano, P.; Sutkeviciute, I.; Sattin, S.; Ribeiro-Viana, R.; Fieschi, F.; Bernardi, A.; Weiser, J.; Rojo, J.; Angulo, J.; Nieto, P.M.
Title: „Detection and quantitative analysis of two independent binding modes of a small ligand responsible for DC-SIGN clustering“
Journal: Org. Biomol. Chem. 2016, 14, 335-344

16. Authors: Sutkeviciute, I.; Thépaut, M.; Sattin, S.; Berzi, A.; McGeagh, J.; Grudinin, S.; Weiser, J.; Le Roy, A.; Reina, J. J. ; Rojo, J.; Clerici, M.; Bernardi, A.; Ebel, C.; Fieschi, F.
Title: „Unique DC-SIGN Clustering Activity of a Small Glycomimetic: A Lesson for Ligand Design“
Journal: ACS Chem. Biol. 2014, 9, 1377–1385

15. Authors: Varga, N; Sutkeviciute, I.; Guzzi, C.; McGeagh, J.; Petit-Haertlein, I.; Gugliotta, S.; Weiser, J.; Angulo, J.; Fieschi, F.; Bernardi, A.
Title: „Selective Targeting of Dendritic Cell-Specific Intercellular Adhesion Molecule-3-Grabbing Nonintegrin (DC-SIGN) with Mannose-Based
Glycomimetics: Synthesis and Interaction Studies of Bis(benzylamide) Derivatives of a Pseudomannobioside“
Journal: Chem. Eur. J. 2013, 19, 4786 – 4797

14. Authors: Andreini, M.; Doknic, D.; Sutkeviciute, I.; Reina, J.J.; Duan, J.; Chabrol, E.; Thepaut, M.; Moroni, E.; Doro, F.; Belvisi, L.; Weiser, J.; Rojo, J.; Fieschi, F.; Bernardi, A.
Title: „Second generation of fucose-based DC-SIGN ligands: affinity improvement and specificity versus Langerin“
Journal: Org. Biomol. Chem. 2011, 9, 5778-5786

13. Authors: Mueller, C.; Gomez-Zurita, M. A.; Ballinari, D.; Colombo, S.; Bitto, A.; Martegani, E.; Airoldi, C.; van Neuren, A. S.; Stein, M.; Weiser, J.; Battistini, C.; Peri, F.
Title: „Design, Synthesis and Biological Evaluation of Levoglucosenone-Derived Ras Activation Inhibitors“
Journal: ChemMedChem 2009, 4, 524-528

12. Authors: Nilsson, A.; Duan, J.; Mo-Boquist, L.-L.; Benedikz, E.; Sundström, E.
Title: „Characterisation of the Human NMDA Receptor Subunit NR3A Glycine Binding Site“
Journal: Neuropharmacology 2007, 52, 1151-1159

11. Authors: Ragusa, A.; Hayes, J.M.; Light, M. E.; Kilburn, J.D.
Title: „A Combined Computational and Experimental Approach for the Analysis of the Enantioselective Potential of a New Macrocyclic Receptor for N-Protected a-Amino Acids“
Journal: Chem. Eur. J. 2007, 13, 2717 – 2728

10. Authors: Ragusa, A.; Hayes, J.M.; Light, M. E.; Kilburn, J.D.
Title: „Predicting Enantioselectivity: Computation as an Efficient ,Experimental‘ Tool for Probing Enantioselectivity“
Journal: Eur. J. Org. Chem. 2006, 3545-3549

9. Authors: Ragusa, A.; Rossi, S.; Hayes, J.M.; Stein, M.; Kilburn, J.D.
Title: „Novel Enantioselective Receptors for N-Protected Glutamate and Aspartate“
Journal: Chem. Eur. J. 2005, 11, 5674 – 5688

8. Authors: Peri, F.; Airoldi, C.; Colombo, S.; Martegani, E.; van Neuren, A.S.; Stein, M.; Marinzi, C.; Nicotra, F.
Title: „Design, Synthesis and Biological Evaluation of Sugar-Derived Ras Inhibitors“
Journal: ChemBioChem 2005, 6, 1839 – 1848

7. Authors: del Rio, A.; Hayes, J.M.; Stein, M.; Piras, P.; Roussel C.
Title: „Reassessment of Whelk-O1 as an Enantioselective Receptor for 1-(4-Halogeno-Phenyl)-1-Ethylamine Derivatives“
Journal: Chirality 2004, 16, S1-S11.

6. Authors: Hayes, J.M.; Stein, M.; Weiser J.
Title: „Accurate Calculations of Ligand Binding Free Energies. Chiral Separation with Enantioselective Receptors“
Journal: J. Phys. Chem. A 2004, 108, 3572-3580.

5. Authors: Fitjer, L.; Gerke, R.; Weiser, J.; Bunkoczi, G.; Debreczeni, J.E.
Title: „Helical Primary Structures of Four-Membered Rings: (M)-Trispiro [] tridecane“
Journal: Tetrahedron 2003, 59, 4443-4449

4. Authors: Greenidge, P.A.; Merette, S.A.; Beck, R.; Dodson, G.; Goodwin, C.A.; Scully, M.F.; Spencer, J.; Weiser, J.; Deadman, J.J.
Title: „Generation of Ligand Conformations in continuum Solvent Consistent with Protein Active Site Topology: Application to Thrombin“
Journal: J. Med. Chem., 2003, 46, 1293-1305

3. Authors: Guvench, O.; Weiser, J.; Shenkin, P.S.; Kolossváry, I.; Still, W.C.
Title: „Application of the Frozen Atom Approximation to the GB/SA Continuum Model for Solvation Free Energy“
Journal: J. Comput. Chem., 2002, 23, 214-221

2. Authors: Greenidge, P.A. and Weiser, J.
Title: „A Comparison of Methods for Pharmacophore Generation with the Catalyst Software and their Use for 3D-QSAR: Application to a Set of 4-aminopyridine Thrombin Inhibitors“
Journal: Mini Rev. Med. Chem. 2001, 1, 79-87

1. Authors: Weiser, J.; Shenkin, P.S.; Still, W.C.
Title: „Approximate Solvent-Accessible Surface Areas from Tetrahedrally Directed Neighbor Densities“
Journal: Biopolymers 1999, 50, 373-380.