286 related articles for article (PubMed ID: 25957658)
1. A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.
Yang Z; Liu Y; Chen Z; Xu Z; Shi J; Chen K; Zhu W
J Mol Model; 2015 Jun; 21(6):138. PubMed ID: 25957658
[TBL] [Abstract][Full Text] [Related]
2. A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions.
Liu Y; Xu Z; Yang Z; Chen K; Zhu W
J Mol Model; 2013 Nov; 19(11):5015-30. PubMed ID: 24072554
[TBL] [Abstract][Full Text] [Related]
3. Evaluating the potential of halogen bonding in molecular design: automated scaffold decoration using the new scoring function XBScore.
Zimmermann MO; Lange A; Boeckler FM
J Chem Inf Model; 2015 Mar; 55(3):687-99. PubMed ID: 25654403
[TBL] [Abstract][Full Text] [Related]
4. Ab initio investigation of the complexes between bromobenzene and several electron donors: some insights into the magnitude and nature of halogen bonding interactions.
Lu YX; Zou JW; Wang YH; Jiang YJ; Yu QS
J Phys Chem A; 2007 Oct; 111(42):10781-8. PubMed ID: 17918810
[TBL] [Abstract][Full Text] [Related]
5. Unstable, metastable, or stable halogen bonding interaction involving negatively charged donors? A statistical and computational chemistry study.
Yang Z; Xu Z; Liu Y; Wang J; Shi J; Chen K; Zhu W
J Phys Chem B; 2014 Dec; 118(49):14223-33. PubMed ID: 25390886
[TBL] [Abstract][Full Text] [Related]
6. Molecular design and validation of halogen bonding orthogonal to hydrogen bonding in breast cancer MDM2-peptide complex.
Huang A; Zhou L; Zhang D; Yao J; Zhang Y
J Mol Graph Model; 2016 Nov; 70():40-44. PubMed ID: 27649550
[TBL] [Abstract][Full Text] [Related]
7. Using halogen bonds to address the protein backbone: a systematic evaluation.
Wilcken R; Zimmermann MO; Lange A; Zahn S; Boeckler FM
J Comput Aided Mol Des; 2012 Aug; 26(8):935-45. PubMed ID: 22865255
[TBL] [Abstract][Full Text] [Related]
8. Principles and applications of halogen bonding in medicinal chemistry and chemical biology.
Wilcken R; Zimmermann MO; Lange A; Joerger AC; Boeckler FM
J Med Chem; 2013 Feb; 56(4):1363-88. PubMed ID: 23145854
[TBL] [Abstract][Full Text] [Related]
9. The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy.
Kurczab R
Acta Crystallogr B Struct Sci Cryst Eng Mater; 2017 Apr; 73(Pt 2):188-194. PubMed ID: 28362281
[TBL] [Abstract][Full Text] [Related]
10. Halogen bonding in ligand-receptor systems in the framework of classical force fields.
Rendine S; Pieraccini S; Forni A; Sironi M
Phys Chem Chem Phys; 2011 Nov; 13(43):19508-16. PubMed ID: 21964576
[TBL] [Abstract][Full Text] [Related]
11. Halogen bonding for rational drug design and new drug discovery.
Lu Y; Liu Y; Xu Z; Li H; Liu H; Zhu W
Expert Opin Drug Discov; 2012 May; 7(5):375-83. PubMed ID: 22462734
[TBL] [Abstract][Full Text] [Related]
12. Do Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding?
Lin FY; MacKerell AD
J Phys Chem B; 2017 Jul; 121(28):6813-6821. PubMed ID: 28657759
[TBL] [Abstract][Full Text] [Related]
13. Forging the Basis for Developing Protein-Ligand Interaction Scoring Functions.
Liu Z; Su M; Han L; Liu J; Yang Q; Li Y; Wang R
Acc Chem Res; 2017 Feb; 50(2):302-309. PubMed ID: 28182403
[TBL] [Abstract][Full Text] [Related]
14. Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design.
Lu Y; Wang Y; Zhu W
Phys Chem Chem Phys; 2010 May; 12(18):4543-51. PubMed ID: 20428531
[TBL] [Abstract][Full Text] [Related]
15. Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions.
Soteras Gutiérrez I; Lin FY; Vanommeslaeghe K; Lemkul JA; Armacost KA; Brooks CL; MacKerell AD
Bioorg Med Chem; 2016 Oct; 24(20):4812-4825. PubMed ID: 27353885
[TBL] [Abstract][Full Text] [Related]
16. C-X...H contacts in biomolecular systems: how they contribute to protein-ligand binding affinity.
Lu Y; Wang Y; Xu Z; Yan X; Luo X; Jiang H; Zhu W
J Phys Chem B; 2009 Sep; 113(37):12615-21. PubMed ID: 19708644
[TBL] [Abstract][Full Text] [Related]
17. AMBER empirical potential describes the geometry and energy of noncovalent halogen interactions better than advanced semiempirical quantum mechanical method PM6-DH2X.
Ibrahim MA
J Phys Chem B; 2012 Mar; 116(11):3659-69. PubMed ID: 22393912
[TBL] [Abstract][Full Text] [Related]
18. Fluorine bonding--how does it work in protein-ligand interactions?
Zhou P; Zou J; Tian F; Shang Z
J Chem Inf Model; 2009 Oct; 49(10):2344-55. PubMed ID: 19788294
[TBL] [Abstract][Full Text] [Related]
19. Halogens in Protein-Ligand Binding Mechanism: A Structural Perspective.
Shinada NK; de Brevern AG; Schmidtke P
J Med Chem; 2019 Nov; 62(21):9341-9356. PubMed ID: 31117513
[TBL] [Abstract][Full Text] [Related]
20. Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design.
Costa PJ; Nunes R; Vila-Viçosa D
Expert Opin Drug Discov; 2019 Aug; 14(8):805-820. PubMed ID: 31131651
[No Abstract] [Full Text] [Related]
[Next] [New Search]
