Scheraga HA - Search Results

1

Molecular dynamics with the United-residue force field: ab initio folding simulations of multichain proteins.

Rojas AV, Liwo A, Scheraga HA. Rojas AV, et al. Among authors: scheraga ha. J Phys Chem B. 2007 Jan 11;111(1):293-309. doi: 10.1021/jp065810x. J Phys Chem B. 2007. PMID: 17201452 Free PMC article.

2

Evolution of physics-based methodology for exploring the conformational energy landscape of proteins.

Scheraga HA, Pillardy J, Liwo A, Lee J, Czaplewski C, Ripoll DR, Wedemeyer WJ, Arnautova YA. Scheraga HA, et al. J Comput Chem. 2002 Jan 15;23(1):28-34. doi: 10.1002/jcc.1154. J Comput Chem. 2002. PMID: 11913387

3

Addition of side chains to a known backbone with defined side-chain centroids.

Kaźmierkiewicz R, Liwo A, Scheraga HA. Kaźmierkiewicz R, et al. Among authors: scheraga ha. Biophys Chem. 2003;100(1-3):261-80. doi: 10.1016/s0301-4622(02)00285-5. Biophys Chem. 2003. PMID: 12646370

4

Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds.

Czaplewski C, Oldziej S, Liwo A, Scheraga HA. Czaplewski C, et al. Among authors: scheraga ha. Protein Eng Des Sel. 2004 Jan;17(1):29-36. doi: 10.1093/protein/gzh003. Protein Eng Des Sel. 2004. PMID: 14985535

5

A united residue force-field for calcium-protein interactions.

Khalili M, Saunders JA, Liwo A, Ołdziej S, Scheraga HA. Khalili M, et al. Among authors: scheraga ha. Protein Sci. 2004 Oct;13(10):2725-35. doi: 10.1110/ps.04878904. Protein Sci. 2004. PMID: 15388862 Free PMC article.

6

Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chains.

Liwo A, Khalili M, Scheraga HA. Liwo A, et al. Among authors: scheraga ha. Proc Natl Acad Sci U S A. 2005 Feb 15;102(7):2362-7. doi: 10.1073/pnas.0408885102. Epub 2005 Jan 26. Proc Natl Acad Sci U S A. 2005. PMID: 15677316 Free PMC article.

7

Kinetic studies of folding of the B-domain of staphylococcal protein A with molecular dynamics and a united-residue (UNRES) model of polypeptide chains.

Khalili M, Liwo A, Scheraga HA. Khalili M, et al. Among authors: scheraga ha. J Mol Biol. 2006 Jan 20;355(3):536-47. doi: 10.1016/j.jmb.2005.10.056. Epub 2005 Nov 10. J Mol Biol. 2006. PMID: 16324712

8

Molecular origin of anticooperativity in hydrophobic association.

Czaplewski C, Liwo A, Ripoll DR, Scheraga HA. Czaplewski C, et al. Among authors: scheraga ha. J Phys Chem B. 2005 Apr 28;109(16):8108-19. doi: 10.1021/jp040691b. J Phys Chem B. 2005. PMID: 16851948

9

Molecular dynamics with the united-residue model of polypeptide chains. I. Lagrange equations of motion and tests of numerical stability in the microcanonical mode.

Khalili M, Liwo A, Rakowski F, Grochowski P, Scheraga HA. Khalili M, et al. Among authors: scheraga ha. J Phys Chem B. 2005 Jul 21;109(28):13785-97. doi: 10.1021/jp058008o. J Phys Chem B. 2005. PMID: 16852727 Free PMC article.

10

Molecular dynamics with the united-residue model of polypeptide chains. II. Langevin and Berendsen-bath dynamics and tests on model alpha-helical systems.

Khalili M, Liwo A, Jagielska A, Scheraga HA. Khalili M, et al. Among authors: scheraga ha. J Phys Chem B. 2005 Jul 21;109(28):13798-810. doi: 10.1021/jp058007w. J Phys Chem B. 2005. PMID: 16852728 Free PMC article.

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