Scheraga HA - Search Results

1

A new force field (ECEPP-05) for peptides, proteins, and organic molecules.

Arnautova YA, Jagielska A, Scheraga HA. Arnautova YA, et al. Among authors: scheraga ha. J Phys Chem B. 2006 Mar 16;110(10):5025-44. doi: 10.1021/jp054994x. J Phys Chem B. 2006. PMID: 16526746

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

Assessment of two theoretical methods to estimate potentiometric titration curves of peptides: comparison with experiment.

Makowska J, Bagiñska K, Makowski M, Jagielska A, Liwo A, Kasprzykowski F, Chmurzyñski L, Scheraga HA. Makowska J, et al. Among authors: scheraga ha. J Phys Chem B. 2006 Mar 9;110(9):4451-8. doi: 10.1021/jp054814j. J Phys Chem B. 2006. PMID: 16509748 Free PMC article.

4

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.

5

Use of decoys to optimize an all-atom force field including hydration.

Arnautova YA, Scheraga HA. Arnautova YA, et al. Among authors: scheraga ha. Biophys J. 2008 Sep;95(5):2434-49. doi: 10.1529/biophysj.108.133587. Epub 2008 May 23. Biophys J. 2008. PMID: 18502794 Free PMC article.

6

Identifying native-like protein structures with scoring functions based on all-atom ECEPP force fields, implicit solvent models and structure relaxation.

Arnautova YA, Vorobjev YN, Vila JA, Scheraga HA. Arnautova YA, et al. Among authors: scheraga ha. Proteins. 2009 Oct;77(1):38-51. doi: 10.1002/prot.22414. Proteins. 2009. PMID: 19384995 Free PMC article.

7

Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validation.

Vila JA, Arnautova YA, Martin OA, Scheraga HA. Vila JA, et al. Among authors: scheraga ha. Proc Natl Acad Sci U S A. 2009 Oct 6;106(40):16972-7. doi: 10.1073/pnas.0908833106. Epub 2009 Sep 8. Proc Natl Acad Sci U S A. 2009. PMID: 19805131 Free PMC article.

8

Are accurate computations of the 13C' shielding feasible at the DFT level of theory?

Vila JA, Arnautova YA, Martin OA, Scheraga HA. Vila JA, et al. Among authors: scheraga ha. J Comput Chem. 2014 Feb 5;35(4):309-12. doi: 10.1002/jcc.23499. Epub 2013 Dec 3. J Comput Chem. 2014. PMID: 24403017 Free PMC article.

9

The protein folding problem: global optimization of the force fields.

Scheraga HA, Liwo A, Oldziej S, Czaplewski C, Pillardy J, Ripoll DR, Vila JA, Kazmierkiewicz R, Saunders JA, Arnautova YA, Jagielska A, Chinchio M, Nanias M. Scheraga HA, et al. Front Biosci. 2004 Sep 1;9:3296-323. doi: 10.2741/1482. Front Biosci. 2004. PMID: 15353359

10

Interplay of charge distribution and conformation in peptides: comparison of theory and experiment.

Makowska J, Bagińska K, Kasprzykowski F, Vila JA, Jagielska A, Liwo A, Chmurzyński L, Scheraga HA. Makowska J, et al. Among authors: scheraga ha. Biopolymers. 2005;80(2-3):214-24. doi: 10.1002/bip.20180. Biopolymers. 2005. PMID: 15630705

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