140 related articles for article (PubMed ID: 30525593)
1. Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations.
Yang Y; Mahmoud AH; Lill MA
J Chem Inf Model; 2019 Jan; 59(1):38-42. PubMed ID: 30525593
[TBL] [Abstract][Full Text] [Related]
2. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.
Ibrahim MA
J Chem Inf Model; 2011 Oct; 51(10):2549-59. PubMed ID: 21942911
[TBL] [Abstract][Full Text] [Related]
3. Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition.
Celis-Barros C; Saavedra-Rivas L; Salgado JC; Cassels BK; Zapata-Torres G
J Comput Aided Mol Des; 2015 Jan; 29(1):37-46. PubMed ID: 25338130
[TBL] [Abstract][Full Text] [Related]
4. A polarizable ellipsoidal force field for halogen bonds.
Du L; Gao J; Bi F; Wang L; Liu C
J Comput Chem; 2013 Sep; 34(23):2032-40. PubMed ID: 23804187
[TBL] [Abstract][Full Text] [Related]
5. Halogen bonding at the active sites of human cathepsin L and MEK1 kinase: efficient interactions in different environments.
Hardegger LA; Kuhn B; Spinnler B; Anselm L; Ecabert R; Stihle M; Gsell B; Thoma R; Diez J; Benz J; Plancher JM; Hartmann G; Isshiki Y; Morikami K; Shimma N; Haap W; Banner DW; Diederich F
ChemMedChem; 2011 Nov; 6(11):2048-54. PubMed ID: 21898833
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. 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]
8. Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery.
Zimmermann MO; Lange A; Wilcken R; Cieslik MB; Exner TE; Joerger AC; Koch P; Boeckler FM
Future Med Chem; 2014 Apr; 6(6):617-39. PubMed ID: 24895892
[TBL] [Abstract][Full Text] [Related]
9. Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations.
Zhou Y; Wong MW
Molecules; 2022 Jan; 27(3):. PubMed ID: 35163974
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.
Arcon JP; Defelipe LA; Modenutti CP; López ED; Alvarez-Garcia D; Barril X; Turjanski AG; Martí MA
J Chem Inf Model; 2017 Apr; 57(4):846-863. PubMed ID: 28318252
[TBL] [Abstract][Full Text] [Related]
12. Thermodynamics of halogen bonding in solution: substituent, structural, and solvent effects.
Sarwar MG; Dragisic B; Salsberg LJ; Gouliaras C; Taylor MS
J Am Chem Soc; 2010 Feb; 132(5):1646-53. PubMed ID: 20078063
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. 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]
15. Parameter choice matters: validating probe parameters for use in mixed-solvent simulations.
Lexa KW; Goh GB; Carlson HA
J Chem Inf Model; 2014 Aug; 54(8):2190-9. PubMed ID: 25058662
[TBL] [Abstract][Full Text] [Related]
16. Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen···halogen intramolecular interactions: New insights from combined DFT, QTAIM-, and RDG-based NCI analyses.
Varadwaj PR; Varadwaj A; Jin BY
J Comput Chem; 2015 Dec; 36(31):2328-43. PubMed ID: 26505258
[TBL] [Abstract][Full Text] [Related]
17. The Application of Ligand-Mapping Molecular Dynamics Simulations to the Rational Design of Peptidic Modulators of Protein-Protein Interactions.
Tan YS; Spring DR; Abell C; Verma CS
J Chem Theory Comput; 2015 Jul; 11(7):3199-210. PubMed ID: 26575757
[TBL] [Abstract][Full Text] [Related]
18. Simulations of mutant p53 DNA binding domains reveal a novel druggable pocket.
Pradhan MR; Siau JW; Kannan S; Nguyen MN; Ouaray Z; Kwoh CK; Lane DP; Ghadessy F; Verma CS
Nucleic Acids Res; 2019 Feb; 47(4):1637-1652. PubMed ID: 30649466
[TBL] [Abstract][Full Text] [Related]
19. How does halogen bonding behave in solution? A theoretical study using implicit solvation model.
Lu Y; Li H; Zhu X; Zhu W; Liu H
J Phys Chem A; 2011 May; 115(17):4467-75. PubMed ID: 21466189
[TBL] [Abstract][Full Text] [Related]
20. Biomolecular halogen bonds.
Ho PS
Top Curr Chem; 2015; 358():241-76. PubMed ID: 25326832
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
