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Items: 11

1.

Multistate λ-local-elevation umbrella-sampling (MS-λ-LEUS): method and application to the complexation of cations by crown ethers.

Bieler NS, Tschopp JP, Hünenberger PH.

J Chem Theory Comput. 2015 Jun 9;11(6):2575-88. doi: 10.1021/acs.jctc.5b00118.

PMID:
26575556
2.

Flexible Boundaries for Multiresolution Solvation: An Algorithm for Spatial Multiscaling in Molecular Dynamics Simulations.

Szklarczyk OM, Bieler NS, Hünenberger PH, van Gunsteren WF.

J Chem Theory Comput. 2015 Nov 10;11(11):5447-63. doi: 10.1021/acs.jctc.5b00406. Epub 2015 Oct 15.

PMID:
26574333
3.

Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUS.

Bieler NS, Hünenberger PH.

J Comput Chem. 2015 Aug 15;36(22):1686-97. doi: 10.1002/jcc.23984. Epub 2015 Jul 7.

PMID:
26154740
4.

On the ambiguity of conformational states: A B&S-LEUS simulation study of the helical conformations of decaalanine in water.

Bieler NS, Hünenberger PH.

J Chem Phys. 2015 Apr 28;142(16):165102. doi: 10.1063/1.4918548.

PMID:
25933791
5.

Communication: estimating the initial biasing potential for λ-local-elevation umbrella-sampling (λ-LEUS) simulations via slow growth.

Bieler NS, Hünenberger PH.

J Chem Phys. 2014 Nov 28;141(20):201101. doi: 10.1063/1.4902361.

PMID:
25429926
6.

Local Elevation Umbrella Sampling Applied to the Calculation of Alchemical Free-Energy Changes via λ-Dynamics: The λ-LEUS Scheme.

Bieler NS, Häuselmann R, Hünenberger PH.

J Chem Theory Comput. 2014 Aug 12;10(8):3006-22. doi: 10.1021/ct5002686.

PMID:
26588272
7.

Cloning, sequence analysis, expression of Cyathus bulleri laccase in Pichia pastoris and characterization of recombinant laccase.

Garg N, Bieler N, Kenzom T, Chhabra M, Ansorge-Schumacher M, Mishra S.

BMC Biotechnol. 2012 Oct 23;12:75. doi: 10.1186/1472-6750-12-75.

8.

Connecting macroscopic observables and microscopic assembly events in amyloid formation using coarse grained simulations.

Bieler NS, Knowles TP, Frenkel D, Vácha R.

PLoS Comput Biol. 2012;8(10):e1002692. doi: 10.1371/journal.pcbi.1002692. Epub 2012 Oct 11.

9.

Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides.

Bieler NS, Haag MP, Jacob CR, Reiher M.

J Chem Theory Comput. 2011 Jun 14;7(6):1867-81. doi: 10.1021/ct2001478. Epub 2011 May 6.

PMID:
26596448
10.

Automated lab-scale production of PVA/PEG-enzyme immobilisates.

Bieler NC, Ansorge-Schumacher MB, Greiner L.

Biotechnol J. 2010 Aug;5(8):881-5. doi: 10.1002/biot.201000070.

PMID:
20572279
11.

The norbornene shuttle: multicomponent domino synthesis of tetrasubstituted helical alkenes through multiple C--H functionalization.

Gericke KM, Chai DI, Bieler N, Lautens M.

Angew Chem Int Ed Engl. 2009;48(8):1447-51. doi: 10.1002/anie.200805512.

PMID:
19145614

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