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Items: 1 to 20 of 498

1.

QM/MM methods for biomolecular systems.

Senn HM, Thiel W.

Angew Chem Int Ed Engl. 2009;48(7):1198-229. doi: 10.1002/anie.200802019. Review.

PMID:
19173328
4.

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules.

Schaefer P, Riccardi D, Cui Q.

J Chem Phys. 2005 Jul 1;123(1):014905.

PMID:
16035867
5.

Evaluating boundary dependent errors in QM/MM simulations.

Solt I, Kulhánek P, Simon I, Winfield S, Payne MC, Csányi G, Fuxreiter M.

J Phys Chem B. 2009 Apr 30;113(17):5728-35. doi: 10.1021/jp807277r.

PMID:
19341253
6.
7.

Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical/molecular mechanical methods.

Burton NA, Harrison MJ, Hart JC, Hillier IH, Sheppard DW.

Faraday Discuss. 1998;(110):463-75; discussion 477-520.

PMID:
10822595
8.
9.
10.

A convergence study of QM/MM isomerization energies with the selected size of the QM region for peptidic systems.

Sumowski CV, Ochsenfeld C.

J Phys Chem A. 2009 Oct 29;113(43):11734-41. doi: 10.1021/jp902876n.

PMID:
19585981
11.

Quantum mechanics simulation of protein dynamics on long timescale.

Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W.

Proteins. 2001 Sep 1;44(4):484-9.

PMID:
11484226
12.

Computational enzymology: insight into biological catalysts from modelling.

van der Kamp MW, Mulholland AJ.

Nat Prod Rep. 2008 Dec;25(6):1001-14. doi: 10.1039/b600517a. Epub 2008 Aug 6. Review.

PMID:
19030602
14.

Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes.

Ruiz-Pernía JJ, Silla E, Tuñón I, Martí S.

J Phys Chem B. 2006 Sep 7;110(35):17663-70.

PMID:
16942112
15.

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

Hratchian HP, Parandekar PV, Raghavachari K, Frisch MJ, Vreven T.

J Chem Phys. 2008 Jan 21;128(3):034107. doi: 10.1063/1.2814164.

PMID:
18205488
16.

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.

Rosta E, Klähn M, Warshel A.

J Phys Chem B. 2006 Feb 16;110(6):2934-41.

PMID:
16471904
18.
20.

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.

Riccardi D, Schaefer P, Yang Y, Yu H, Ghosh N, Prat-Resina X, König P, Li G, Xu D, Guo H, Elstner M, Cui Q.

J Phys Chem B. 2006 Apr 6;110(13):6458-69.

PMID:
16570942

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