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Items: 1 to 20 of 344

1.

Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions.

Aliev AE, Mia ZA, Khaneja HS, King FD.

J Phys Chem A. 2012 Jan 26;116(3):1093-109. doi: 10.1021/jp211083f. Epub 2012 Jan 18.

PMID:
22204632
2.

Diastereomer configurations from joint experimental-computational analysis.

Aliev AE, Mia ZA, Busson MJ, Fitzmaurice RJ, Caddick S.

J Org Chem. 2012 Jul 20;77(14):6290-5. doi: 10.1021/jo301119h. Epub 2012 Jul 5.

PMID:
22734494
3.
5.

Experimental verification of force fields for molecular dynamics simulations using Gly-Pro-Gly-Gly.

Aliev AE, Courtier-Murias D.

J Phys Chem B. 2010 Sep 30;114(38):12358-75. doi: 10.1021/jp101581h. Erratum in: J Phys Chem B. 2012 Jul 12;116(27):7996.

PMID:
20825228
6.

The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications.

Hendrickx PM, Corzana F, Depraetere S, Tourwé DA, Augustyns K, Martins JC.

J Comput Chem. 2010 Feb;31(3):561-72. doi: 10.1002/jcc.21345.

PMID:
19530112
7.

A combined NMR/MD/QM approach for structure and dynamics elucidations in the solution state: pilot studies using tetrapeptides.

Aliev AE, Courtier-Murias D, Bhandal S, Zhou S.

Chem Commun (Camb). 2010 Feb 7;46(5):695-7. doi: 10.1039/b910499b. Epub 2009 Dec 17.

PMID:
20087490
8.

Structure of the hydrated Ca(2+) and Cl(-): Combined X-ray absorption measurements and QM/MM MD simulations study.

Tongraar A, T-Thienprasert J, Rujirawat S, Limpijumnong S.

Phys Chem Chem Phys. 2010 Sep 28;12(36):10876-87. doi: 10.1039/c0cp00136h. Epub 2010 Jul 29.

PMID:
20672165
9.

Molecular dynamics and quantum mechanics of RNA: conformational and chemical change we can believe in.

Ditzler MA, Otyepka M, Sponer J, Walter NG.

Acc Chem Res. 2010 Jan 19;43(1):40-7. doi: 10.1021/ar900093g.

10.

Quantum mechanical and NMR studies of ring puckering and cis/trans-rotameric interconversion in prolines and hydroxyprolines.

Aliev AE, Bhandal S, Courtier-Murias D.

J Phys Chem A. 2009 Oct 8;113(40):10858-65. doi: 10.1021/jp906006w.

PMID:
19757781
11.

A theoretical investigation of inositol 1,3,4,5-tetrakisphosphate.

Rosen SA, Gaffney PR, Gould IR.

Phys Chem Chem Phys. 2011 Jan 21;13(3):1070-81. doi: 10.1039/c0cp00956c. Epub 2010 Nov 12.

PMID:
21076747
12.

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
13.

QM/MM calculation of solvent effects on absorption spectra of guanine.

Parac M, Doerr M, Marian CM, Thiel W.

J Comput Chem. 2010 Jan 15;31(1):90-106. doi: 10.1002/jcc.21233.

PMID:
19412906
14.

Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).

Cao J, Bjornsson R, Bühl M, Thiel W, van Mourik T.

Chemistry. 2012 Jan 2;18(1):184-95. doi: 10.1002/chem.201101674. Epub 2011 Dec 8.

PMID:
22161781
15.

Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.

Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA.

J Phys Chem A. 2011 May 12;115(18):4665-77. doi: 10.1021/jp201043f. Epub 2011 Apr 18.

PMID:
21500828
16.
17.

QM/MM nonadiabatic decay dynamics of 9H-adenine in aqueous solution.

Lan Z, Lu Y, Fabiano E, Thiel W.

Chemphyschem. 2011 Jul 11;12(10):1989-98. doi: 10.1002/cphc.201001054. Epub 2011 Jun 14.

PMID:
21674744
18.

NMR chemical shielding and spin-spin coupling constants of liquid NH3: a systematic investigation using the sequential QM/MM method.

Gester RM, Georg HC, Canuto S, Caputo MC, Provasi PF.

J Phys Chem A. 2009 Dec 31;113(52):14936-42. doi: 10.1021/jp9050484.

PMID:
19746949
19.

Fragment quantum mechanical calculation of proteins and its applications.

He X, Zhu T, Wang X, Liu J, Zhang JZ.

Acc Chem Res. 2014 Sep 16;47(9):2748-57. doi: 10.1021/ar500077t. Epub 2014 May 22.

PMID:
24851673
20.

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