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Items: 1 to 50 of 97

1.

The effect of retro-inverse D-amino acid Aβ-peptides on Aβ-fibril formation.

Xi W, Hansmann UHE.

J Chem Phys. 2019 Mar 7;150(9):095101. doi: 10.1063/1.5082194.

PMID:
30849871
2.

Large fatty acid-derived Aβ42 oligomers form ring-like assemblies.

Xi W, Dean DN, Stockmal KA, Morgan SE, Hansmann UHE, Rangachari V.

J Chem Phys. 2019 Feb 21;150(7):075101. doi: 10.1063/1.5082659.

PMID:
30795679
3.

Stability of the N-Terminal Helix and Its Role in Amyloid Formation of Serum Amyloid A.

Wang W, Xi W, Hansmann UHE.

ACS Omega. 2018 Nov 30;3(11):16184-16190. doi: 10.1021/acsomega.8b02377. Epub 2018 Nov 29.

4.

Mutations Alter RNA-Mediated Conversion of Human Prions.

Alred EJ, Lodangco I, Gallaher J, Hansmann UHE.

ACS Omega. 2018 Apr 30;3(4):3936-3944. doi: 10.1021/acsomega.7b02007. Epub 2018 Apr 9.

5.

Conversion between parallel and antiparallel β-sheets in wild-type and Iowa mutant Aβ40 fibrils.

Xi W, Hansmann UHE.

J Chem Phys. 2018 Jan 28;148(4):045103. doi: 10.1063/1.5016166.

6.

Out-of-Register Aβ42 Assemblies as Models for Neurotoxic Oligomers and Fibrils.

Xi W, Vanderford EK, Hansmann UHE.

J Chem Theory Comput. 2018 Feb 13;14(2):1099-1110. doi: 10.1021/acs.jctc.7b01106. Epub 2018 Jan 31.

7.

Multifunnel Landscape of the Fold-Switching Protein RfaH-CTD.

Bernhardt NA, Hansmann UHE.

J Phys Chem B. 2018 Feb 8;122(5):1600-1607. doi: 10.1021/acs.jpcb.7b11352. Epub 2018 Jan 24.

8.

Ring-like N-fold Models of Aβ42 fibrils.

Xi W, Hansmann UHE.

Sci Rep. 2017 Jul 26;7(1):6588. doi: 10.1038/s41598-017-06846-0.

9.

Fibril-Barrel Transitions in Cylindrin Amyloids.

Zhang H, Xi W, Hansmann UHE, Wei Y.

J Chem Theory Comput. 2017 Aug 8;13(8):3936-3944. doi: 10.1021/acs.jctc.7b00383. Epub 2017 Jul 17.

PMID:
28671829
10.

Molecular dynamics simulations of early steps in RNA-mediated conversion of prions.

Alred EJ, Nguyen M, Martin M, Hansmann UHE.

Protein Sci. 2017 Aug;26(8):1524-1534. doi: 10.1002/pro.3178. Epub 2017 Apr 30.

11.

Correction to Simulating Protein Fold Switching by Replica Exchange with Tunneling.

Bernhardt NA, Xi W, Wang W, Hansmann UH.

J Chem Theory Comput. 2017 Jan 10;13(1):393. doi: 10.1021/acs.jctc.6b01219. Epub 2016 Dec 27. No abstract available.

PMID:
28026939
12.

Simulating Protein Fold Switching by Replica Exchange with Tunneling.

Bernhardt NA, Xi W, Wang W, Hansmann UH.

J Chem Theory Comput. 2016 Nov 8;12(11):5656-5666. Epub 2016 Oct 31. Erratum in: J Chem Theory Comput. 2017 Jan 10;13(1):393.

PMID:
27767301
13.

Response to "Comment on 'Replica-exchange-with-tunneling for fast exploration of protein landscapes"' [J. Chem. Phys. 145, 057101 (2016)].

Yaşar F, Bernhardt NA, Hansmann UH.

J Chem Phys. 2016 Aug 7;145(5):057102. doi: 10.1063/1.4960188. No abstract available.

PMID:
27497580
14.

Stability of a Recently Found Triple-β-Stranded Aβ1-42 Fibril Motif.

Xi W, Wang W, Abbott G, Hansmann UH.

J Phys Chem B. 2016 May 26;120(20):4548-57. doi: 10.1021/acs.jpcb.6b01724. Epub 2016 May 17.

PMID:
27137996
15.

Binding of ACE-inhibitors to in vitro and patient-derived amyloid-β fibril models.

Bhavaraju M, Phillips M, Bowman D, Aceves-Hernandez JM, Hansmann UH.

J Chem Phys. 2016 Jan 7;144(1):015101. doi: 10.1063/1.4938261.

PMID:
26747819
16.

Replica-exchange-with-tunneling for fast exploration of protein landscapes.

Yaşar F, Bernhardt NA, Hansmann UH.

J Chem Phys. 2015 Dec 14;143(22):224102. doi: 10.1063/1.4936968.

PMID:
26671353
17.

Stability of Osaka Mutant and Wild-Type Fibril Models.

Berhanu WM, Alred EJ, Hansmann UH.

J Phys Chem B. 2015 Oct 15;119(41):13063-70. doi: 10.1021/acs.jpcb.5b07987. Epub 2015 Oct 2.

PMID:
26411466
18.

Effect of single point mutations in a form of systemic amyloidosis.

Bhavaraju M, Hansmann UH.

Protein Sci. 2015 Sep;24(9):1451-62. doi: 10.1002/pro.2730. Epub 2015 Jul 14.

19.

On the lack of polymorphism in Aβ-peptide aggregates derived from patient brains.

Alred EJ, Phillips M, Berhanu WM, Hansmann UH.

Protein Sci. 2015 Jun;24(6):923-35. doi: 10.1002/pro.2668. Epub 2015 Apr 14.

20.

Stability of amyloid oligomers.

Berhanu WM, Hansmann UH.

Adv Protein Chem Struct Biol. 2014;96:113-41. doi: 10.1016/bs.apcsb.2014.06.006. Epub 2014 Sep 4. Review.

PMID:
25443956
21.

Stability of Iowa mutant and wild type Aβ-peptide aggregates.

Alred EJ, Scheele EG, Berhanu WM, Hansmann UH.

J Chem Phys. 2014 Nov 7;141(17):175101. doi: 10.1063/1.4900892.

22.

Self-assembly of phenylalanine-based molecules.

German HW, Uyaver S, Hansmann UH.

J Phys Chem A. 2015 Mar 5;119(9):1609-15. doi: 10.1021/jp5077388. Epub 2014 Nov 6.

PMID:
25347763
23.

Multicanonical Molecular Dynamics Simulations of the N-terminal Domain of Protein L9.

Yaşar F, Jiang P, Hansmann UH.

Europhys Lett. 2014 Feb 1;105(3):30008.

24.

Inter-species cross-seeding: stability and assembly of rat-human amylin aggregates.

Berhanu WM, Hansmann UH.

PLoS One. 2014 May 8;9(5):e97051. doi: 10.1371/journal.pone.0097051. eCollection 2014.

25.

Folding and self-assembly of a small heterotetramer.

Yaşar F, Sieradzan AK, Hansmann UH.

J Chem Phys. 2014 Mar 14;140(10):105103. doi: 10.1063/1.4868140.

26.

Multicanonical Monte Carlo simulations of a de novo designed protein with end-to-end β-sheet.

Uyaver S, Hansmann UH.

J Chem Phys. 2014 Feb 14;140(6):065101. doi: 10.1063/1.4865127.

PMID:
24527937
27.

Mutations and seeding of amylin fibril-like oligomers.

Bernhardt NA, Berhanu WM, Hansmann UH.

J Phys Chem B. 2013 Dec 19;117(50):16076-85. doi: 10.1021/jp409777p. Epub 2013 Dec 2.

28.

Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics.

Jiang P, Yaşar F, Hansmann UH.

J Chem Theory Comput. 2013 Aug 13;9(8). doi: 10.1021/ct400312d.

29.

Folding and self-assembly of a small protein complex.

Sieradzan AK, Liwo A, Hansmann UH.

J Chem Theory Comput. 2012 Sep 11;8(9):3416-3422.

30.

In silico cross seeding of Aβ and amylin fibril-like oligomers.

Berhanu WM, Yaşar F, Hansmann UH.

ACS Chem Neurosci. 2013 Nov 20;4(11):1488-500. doi: 10.1021/cn400141x. Epub 2013 Sep 19.

31.

The stability of cylindrin β-barrel amyloid oligomer models-a molecular dynamics study.

Berhanu WM, Hansmann UH.

Proteins. 2013 Sep;81(9):1542-55. doi: 10.1002/prot.24302. Epub 2013 Jun 22.

32.

Folding and association of a homotetrameric protein complex in an all-atom Go model.

Berhanu WM, Jiang P, Hansmann UH.

Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Jan;87(1):014701. Epub 2013 Jan 11.

33.

Extension of UNRES force field to treat polypeptide chains with D-amino-acid residues.

Sieradzan AK, Hansmann UH, Scheraga HA, Liwo A.

J Chem Theory Comput. 2012 Nov 13;8(11):4746-4757.

34.

Side-chain hydrophobicity and the stability of Aβ₁₆₋₂₂ aggregates.

Berhanu WM, Hansmann UH.

Protein Sci. 2012 Dec;21(12):1837-48. doi: 10.1002/pro.2164.

35.

Structure and dynamics of amyloid-β segmental polymorphisms.

Berhanu WM, Hansmann UH.

PLoS One. 2012;7(7):e41479. doi: 10.1371/journal.pone.0041479. Epub 2012 Jul 24.

36.

Modeling Structural Flexibility of Proteins with Go-Models.

Jiang P, Hansmann UH.

J Chem Theory Comput. 2012 Jun 12;8(6):2127-2133.

37.

Folding simulations of the A and B domains of protein G.

Kouza M, Hansmann UH.

J Phys Chem B. 2012 Jun 14;116(23):6645-53. doi: 10.1021/jp210497h. Epub 2012 Jan 24.

38.

Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent.

Wang J, Zhu W, Li G, Hansmann UH.

J Chem Phys. 2011 Aug 28;135(8):084115. doi: 10.1063/1.3624401.

PMID:
21895167
39.

Replica exchange molecular dynamics of the thermodynamics of fibril growth of Alzheimer's Aβ42 peptide.

Han M, Hansmann UH.

J Chem Phys. 2011 Aug 14;135(6):065101. doi: 10.1063/1.3617250.

40.

Internal and environmental effects on folding and dimerization of the Alzheimer's β amyloid peptide.

Anand P, Hansmann UH.

Mol Simul. 2011 May 1;37(6). doi: 10.1080/08927022.2011.551879.

41.

Velocity scaling for optimizing replica exchange molecular dynamics.

Kouza M, Hansmann UH.

J Chem Phys. 2011 Jan 28;134(4):044124. doi: 10.1063/1.3533236.

PMID:
21280704
42.

A numerical investigation into possible mechanisms by that the A629P mutant of ATP7A causes Menkes Disease.

Kouza M, Gowtham S, Seel M, Hansmann UH.

Phys Chem Chem Phys. 2010 Oct 7;12(37):11390-7. doi: 10.1039/c003568h. Epub 2010 Aug 16.

PMID:
20714486
43.

Microcanonical replica exchange molecular dynamics simulation of proteins.

Kar P, Nadler W, Hansmann UH.

Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Nov;80(5 Pt 2):056703. Epub 2009 Nov 18.

PMID:
20365092
44.

Free-energy-driven folding and thermodynamics of the 67-residue protein GS-alpha3W--a large-scale Monte Carlo study.

Meinke JH, Hansmann UH.

J Comput Chem. 2009 Aug;30(11):1642-8. doi: 10.1002/jcc.21321.

PMID:
19499540
45.

Folding proteins by first-passage-times-optimized replica exchange.

Nadler W, Meinke JH, Hansmann UH.

Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Dec;78(6 Pt 1):061905. Epub 2008 Dec 3.

PMID:
19256866
46.

Toward reliable simulations of protein folding, misfolding and aggregation.

Hansmann UH.

Prog Mol Biol Transl Sci. 2008;84:39-55. doi: 10.1016/S0079-6603(08)00402-9. Review. No abstract available.

PMID:
19121699
47.

The Alzheimer beta-amyloid (Abeta(1-39)) dimer in an implicit solvent.

Anand P, Nandel FS, Hansmann UH.

J Chem Phys. 2008 Nov 21;129(19):195102. doi: 10.1063/1.3021062.

48.

Caching of a chameleon segment facilitates folding of a protein with end-to-end beta-sheet.

Mohanty S, Hansmann UH.

J Phys Chem B. 2008 Nov 27;112(47):15134-9. doi: 10.1021/jp804661t.

PMID:
18956901
49.

LOCUSTRA: accurate prediction of local protein structure using a two-layer support vector machine approach.

Zimmermann O, Hansmann UH.

J Chem Inf Model. 2008 Sep;48(9):1903-8. doi: 10.1021/ci800178a. Epub 2008 Sep 3.

PMID:
18763837
50.

Optimized explicit-solvent replica exchange molecular dynamics from scratch.

Nadler W, Hansmann UH.

J Phys Chem B. 2008 Aug 28;112(34):10386-7. doi: 10.1021/jp805085y. Epub 2008 Jul 31.

PMID:
18671362

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