191 related articles for article (PubMed ID: 33138412)
1. Parameterization of a drug molecule with a halogen σ-hole particle using ffTK: Implementation, testing, and comparison.
Pang YT; Pavlova A; Tajkhorshid E; Gumbart JC
J Chem Phys; 2020 Oct; 153(16):164104. PubMed ID: 33138412
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Revealing halogen bonding interactions with anomeric systems: an ab initio quantum chemical studies.
Lo R; Ganguly B
J Mol Graph Model; 2015 Feb; 55():123-33. PubMed ID: 25522359
[TBL] [Abstract][Full Text] [Related]
4. Molecular mechanical perspective on halogen bonding.
Ibrahim MA
J Mol Model; 2012 Oct; 18(10):4625-38. PubMed ID: 22643975
[TBL] [Abstract][Full Text] [Related]
5. Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist?
Varadwaj PR
Int J Mol Sci; 2024 Apr; 25(9):. PubMed ID: 38731806
[TBL] [Abstract][Full Text] [Related]
6. The competition of Y⋯O and X⋯N halogen bonds to enhance the group V σ-hole interaction in the NCY⋯O=PH3 ⋯NCX and O=PH3 ⋯NCX⋯NCY (X, Y=F, Cl, and Br) complexes.
Li W; Zeng Y; Li X; Sun Z; Meng L
J Comput Chem; 2015 Jul; 36(18):1349-58. PubMed ID: 25916886
[TBL] [Abstract][Full Text] [Related]
7. Scaffold Effects on Halogen Bonding Strength.
Lange A; Heidrich J; Zimmermann MO; Exner TE; Boeckler FM
J Chem Inf Model; 2019 Feb; 59(2):885-894. PubMed ID: 30629432
[TBL] [Abstract][Full Text] [Related]
8. Enhancing effects of electron-withdrawing groups and metallic ions on halogen bonding in the YC6F4X···C2H8N2 (X = Cl, Br, I; Y = F, CN, NO2, LiNC+, NaNC+) complex.
Han N; Zeng Y; Li X; Zheng S; Meng L
J Phys Chem A; 2013 Dec; 117(48):12959-68. PubMed ID: 24237250
[TBL] [Abstract][Full Text] [Related]
9. Improved Modeling of Halogenated Ligand-Protein Interactions Using the Drude Polarizable and CHARMM Additive Empirical Force Fields.
Lin FY; MacKerell AD
J Chem Inf Model; 2019 Jan; 59(1):215-228. PubMed ID: 30418023
[TBL] [Abstract][Full Text] [Related]
10. Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field.
Mu X; Wang Q; Wang LP; Fried SD; Piquemal JP; Dalby KN; Ren P
J Phys Chem B; 2014 Jun; 118(24):6456-65. PubMed ID: 24484473
[TBL] [Abstract][Full Text] [Related]
11. An overview of halogen bonding.
Politzer P; Lane P; Concha MC; Ma Y; Murray JS
J Mol Model; 2007 Feb; 13(2):305-11. PubMed ID: 17013631
[TBL] [Abstract][Full Text] [Related]
12. The pnicogen bond: its relation to hydrogen, halogen, and other noncovalent bonds.
Scheiner S
Acc Chem Res; 2013 Feb; 46(2):280-8. PubMed ID: 23135342
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Halogen bond involving hypervalent halogen: CSD search and theoretical study.
Wang W
J Phys Chem A; 2011 Aug; 115(33):9294-9. PubMed ID: 21770446
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Theoretical Description of R-X⋯NH
Zurita J; Rodriguez V; Zambrano C; Mora JR; Rincón L; Torres FJ
Molecules; 2020 Jan; 25(3):. PubMed ID: 31991810
[TBL] [Abstract][Full Text] [Related]
17. Extended halogen bonding between fully fluorinated aromatic molecules.
Kawai S; Sadeghi A; Xu F; Peng L; Orita A; Otera J; Goedecker S; Meyer E
ACS Nano; 2015 Mar; 9(3):2574-83. PubMed ID: 25716456
[TBL] [Abstract][Full Text] [Related]
18. Halogen bonding: an electrostatically-driven highly directional noncovalent interaction.
Politzer P; Murray JS; Clark T
Phys Chem Chem Phys; 2010 Jul; 12(28):7748-57. PubMed ID: 20571692
[TBL] [Abstract][Full Text] [Related]
19. A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl.
Fang Y; Li AY; Ma FY
J Mol Model; 2015 Mar; 21(3):61. PubMed ID: 25711622
[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]
