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Results: 1 to 20 of 104

1.

Quantum chemical study of carbohydrate-phospholipid interactions.

Parthasarathi R, Tian J, Redondo A, Gnanakaran S.

J Phys Chem A. 2011 Nov 17;115(45):12826-40. doi: 10.1021/jp204015j. Epub 2011 Sep 29.

PMID:
21958451
[PubMed - indexed for MEDLINE]
2.

Carbohydrate-aromatic interactions: the role of curvature on XH...pi interactions.

Kumar RM, Elango M, Subramanian V.

J Phys Chem A. 2010 Apr 1;114(12):4313-24. doi: 10.1021/jp907547f.

PMID:
20218720
[PubMed]
3.

MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.

Mohamed MN, Watts HD, Guo J, Catchmark JM, Kubicki JD.

Carbohydr Res. 2010 Aug 16;345(12):1741-51. doi: 10.1016/j.carres.2010.05.021. Epub 2010 Jun 8.

PMID:
20580346
[PubMed - indexed for MEDLINE]
4.

Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1.

Hsiao YW, Sanchez-Garcia E, Doerr M, Thiel W.

J Phys Chem B. 2010 Nov 25;114(46):15413-23. doi: 10.1021/jp108095n. Epub 2010 Oct 26.

PMID:
20977248
[PubMed - indexed for MEDLINE]
5.

Insights into hydrogen bonding and stacking interactions in cellulose.

Parthasarathi R, Bellesia G, Chundawat SP, Dale BE, Langan P, Gnanakaran S.

J Phys Chem A. 2011 Dec 15;115(49):14191-202. doi: 10.1021/jp203620x. Epub 2011 Nov 16.

PMID:
22023599
[PubMed - indexed for MEDLINE]
6.

Quantification of binding affinities of essential sugars with a tryptophan analogue and the ubiquitous role of C-H···π interactions.

Kumari M, Balaji PV, Sunoj RB.

Phys Chem Chem Phys. 2011 Apr 14;13(14):6517-30. doi: 10.1039/c0cp02559c. Epub 2011 Mar 2.

PMID:
21369604
[PubMed - indexed for MEDLINE]
7.

Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.

Manzoni V, Lyra ML, Coutinho K, Canuto S.

J Chem Phys. 2011 Oct 14;135(14):144103. doi: 10.1063/1.3644894.

PMID:
22010694
[PubMed - indexed for MEDLINE]
8.

Carbohydrate-aromatic interactions.

Asensio JL, Ardá A, Cañada FJ, Jiménez-Barbero J.

Acc Chem Res. 2013 Apr 16;46(4):946-54. doi: 10.1021/ar300024d. Epub 2012 Jun 15.

PMID:
22704792
[PubMed - indexed for MEDLINE]
9.

Trans Hoogsteen/sugar edge base pairing in RNA. Structures, energies, and stabilities from quantum chemical calculations.

Mládek A, Sharma P, Mitra A, Bhattacharyya D, Sponer J, Sponer JE.

J Phys Chem B. 2009 Feb 12;113(6):1743-55. doi: 10.1021/jp808357m.

PMID:
19152254
[PubMed - indexed for MEDLINE]
10.

Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.

Lin H, Truhlar DG.

J Phys Chem A. 2005 May 5;109(17):3991-4004.

PMID:
16833721
[PubMed - indexed for MEDLINE]
11.

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds.

Senthilkumar K, Mujika JI, Ranaghan KE, Manby FR, Mulholland AJ, Harvey JN.

J R Soc Interface. 2008 Dec 6;5 Suppl 3:S207-16. doi: 10.1098/rsif.2008.0243.focus.

PMID:
18782723
[PubMed - indexed for MEDLINE]
Free PMC Article
12.

Three-dimensional potential energy surface of selected carbohydrates' CH/π dispersion interactions calculated by high-level quantum mechanical methods.

Kozmon S, Matuška R, Spiwok V, Koča J.

Chemistry. 2011 May 9;17(20):5680-90. doi: 10.1002/chem.201002876. Epub 2011 Apr 8.

PMID:
21480404
[PubMed - indexed for MEDLINE]
13.

Modelling of carbohydrate-aromatic interactions: ab initio energetics and force field performance.

Spiwok V, Lipovová P, Skálová T, Vondrácková E, Dohnálek J, Hasek J, Králová B.

J Comput Aided Mol Des. 2005 Dec;19(12):887-901. Epub 2006 Apr 11.

PMID:
16607570
[PubMed - indexed for MEDLINE]
14.

Effects of the sugar headgroup of a glycoglycerolipid on the phase behavior of phospholipid model membranes in the dry state.

Popova AV, Hincha DK.

Glycobiology. 2005 Nov;15(11):1150-5. Epub 2005 Jun 22.

PMID:
15972890
[PubMed - indexed for MEDLINE]
Free Article
15.

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.

Hu H, Lu Z, Parks JM, Burger SK, Yang W.

J Chem Phys. 2008 Jan 21;128(3):034105. doi: 10.1063/1.2816557.

PMID:
18205486
[PubMed - indexed for MEDLINE]
16.

Assessment of weak intermolecular interactions across QM/MM noncovalent boundaries.

Kumbhar S, Fischer FD, Waller MP.

J Chem Inf Model. 2012 Jan 23;52(1):93-8. doi: 10.1021/ci200406s. Epub 2011 Dec 21.

PMID:
22185219
[PubMed - indexed for MEDLINE]
17.

Biomolecular simulations of membranes: physical properties from different force fields.

Siu SW, Vácha R, Jungwirth P, Böckmann RA.

J Chem Phys. 2008 Mar 28;128(12):125103. doi: 10.1063/1.2897760.

PMID:
18376978
[PubMed - indexed for MEDLINE]
18.

Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions.

Raju RK, Ramraj A, Vincent MA, Hillier IH, Burton NA.

Phys Chem Chem Phys. 2008 Nov 21;10(43):6500-8. doi: 10.1039/b809164a. Epub 2008 Sep 23.

PMID:
18979035
[PubMed - indexed for MEDLINE]
19.

Alcohols, ethers, carbohydrates, and related compounds. IV. Carbohydrates.

Lii JH, Chen KH, Allinger NL.

J Comput Chem. 2003 Sep;24(12):1504-13.

PMID:
12868113
[PubMed - indexed for MEDLINE]
20.

A density functional theory and quantum theory of atoms-in-molecules analysis of the stability of Ni(II) complexes of some amino alcohol ligands.

Varadwaj PR, Cukrowski I, Perry CB, Marques HM.

J Phys Chem A. 2011 Jun 23;115(24):6629-40. doi: 10.1021/jp201922w. Epub 2011 May 31.

PMID:
21627093
[PubMed - indexed for MEDLINE]
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