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Items: 1 to 20 of 160

1.

A polarizable ellipsoidal force field for halogen bonds.

Du L, Gao J, Bi F, Wang L, Liu C.

J Comput Chem. 2013 Sep 5;34(23):2032-40. doi: 10.1002/jcc.23362. Epub 2013 Jun 26.

PMID:
23804187
2.

Application of polarizable ellipsoidal force field model to pnicogen bonds.

Liu F, Du L, Gao J, Wang L, Song B, Liu C.

J Comput Chem. 2015 Mar 15;36(7):441-8. doi: 10.1002/jcc.23819. Epub 2015 Jan 6.

PMID:
25565043
3.

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 19;118(24):6456-65. doi: 10.1021/jp411671a. Epub 2014 Feb 20.

4.

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.

Carter M, Rappé AK, Ho PS.

J Chem Theory Comput. 2012 Jul 10;8(7):2461-73. doi: 10.1021/ct3001969. Epub 2012 Jun 13.

PMID:
26588975
5.

Halogen bond involving hypervalent halogen: CSD search and theoretical study.

Wang W.

J Phys Chem A. 2011 Aug 25;115(33):9294-9. doi: 10.1021/jp204744m. Epub 2011 Aug 1.

PMID:
21770446
6.
7.

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 21;13(43):19508-16. doi: 10.1039/c1cp22436k. Epub 2011 Sep 30.

PMID:
21964576
8.

Some practical approaches to treating electrostatic polarization of proteins.

Ji C, Mei Y.

Acc Chem Res. 2014 Sep 16;47(9):2795-803. doi: 10.1021/ar500094n. Epub 2014 Jun 2.

PMID:
24883956
9.

Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective.

Esrafili MD, Mohammadirad N.

J Mol Model. 2013 Jun;19(6):2559-66. doi: 10.1007/s00894-013-1804-1. Epub 2013 Mar 2.

PMID:
23455928
10.

Physically-motivated force fields from symmetry-adapted perturbation theory.

McDaniel JG, Schmidt JR.

J Phys Chem A. 2013 Mar 14;117(10):2053-66. doi: 10.1021/jp3108182. Epub 2013 Feb 6.

PMID:
23343200
11.

Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes.

Zhou PP, Qiu WY, Liu S, Jin NZ.

Phys Chem Chem Phys. 2011 Apr 28;13(16):7408-18. doi: 10.1039/c1cp00025j. Epub 2011 Mar 21.

PMID:
21423995
12.

The X∙∙∙Au interactions in the CF₃X (X = Cl, Br)∙∙∙Au(n) (n = 2, 3, and 4) complexes.

Zhao Q.

J Mol Model. 2014 Mar;20(3):2133. doi: 10.1007/s00894-014-2133-8. Epub 2014 Feb 19.

PMID:
24549794
13.

Atomic dipole polarization in charge-transfer complexes with halogen bonding.

Bartashevich EV, Tsirelson VG.

Phys Chem Chem Phys. 2013 Feb 21;15(7):2530-8. doi: 10.1039/c2cp43416d. Epub 2013 Jan 16.

PMID:
23322002
14.

The role of molecular electrostatic potentials in the formation of a halogen bond in furan⋅⋅⋅XY and thiophene⋅⋅⋅XY complexes.

Zeng Y, Zhang X, Li X, Meng L, Zheng S.

Chemphyschem. 2011 Apr 18;12(6):1080-7. doi: 10.1002/cphc.201100008. Epub 2011 Mar 22.

PMID:
21432980
15.

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. doi: 10.1007/s10822-014-9802-7. Epub 2014 Oct 22.

PMID:
25338130
16.

Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study.

Deepa P, Pandiyan BV, Kolandaivel P, Hobza P.

Phys Chem Chem Phys. 2014 Feb 7;16(5):2038-47. doi: 10.1039/c3cp53976h.

PMID:
24343344
17.
18.

A new unconventional halogen bond C-X...H-M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): an ab initio study.

Li QZ, Dong X, Jing B, Li WZ, Cheng JB, Gong BA, Yu ZW.

J Comput Chem. 2010 Jun;31(8):1662-9. doi: 10.1002/jcc.21451.

PMID:
20017125
19.

Molecular mechanical perspective on halogen bonding.

Ibrahim MA.

J Mol Model. 2012 Oct;18(10):4625-38. doi: 10.1007/s00894-012-1454-8. Epub 2012 May 30.

PMID:
22643975
20.

Some measures for making halogen bonds stronger than hydrogen bonds in H2CS-HOX (X = F, Cl, and Br) complexes.

Li QZ, Jing B, Li R, Liu ZB, Li WZ, Luan F, Cheng JB, Gong BA, Sun JZ.

Phys Chem Chem Phys. 2011 Feb 14;13(6):2266-71. doi: 10.1039/c0cp01543a. Epub 2010 Dec 1.

PMID:
21125096

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