Mallajosyula SS - Search Results

1

Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein.

Mallajosyula SS, Vanommeslaeghe K, MacKerell AD Jr. Mallajosyula SS, et al. J Phys Chem B. 2014 Oct 9;118(40):11696-706. doi: 10.1021/jp508128d. Epub 2014 Aug 26. J Phys Chem B. 2014. PMID: 25137353 Free PMC article.

2

Unveiling DNA Translocation in Pristine Graphene Nanopores: Understanding Pore Clogging via Polarizable Simulations.

H H, Mallajosyula SS. H H, et al. Among authors: mallajosyula ss. ACS Appl Mater Interfaces. 2023 Nov 29;15(47):55095-55108. doi: 10.1021/acsami.3c12262. Epub 2023 Nov 15. ACS Appl Mater Interfaces. 2023. PMID: 37965826

3

Capturing charge and size effects of ions at the graphene-electrolyte interface using polarizable force field simulations.

H H, Mewada R, Mallajosyula SS. H H, et al. Among authors: mallajosyula ss. Nanoscale Adv. 2023 Jan 10;5(3):796-804. doi: 10.1039/d2na00733a. eCollection 2023 Jan 31. Nanoscale Adv. 2023. PMID: 36756506 Free PMC article.

4

Influence of solvent and intramolecular hydrogen bonding on the conformational properties of o-linked glycopeptides.

Mallajosyula SS, MacKerell AD Jr. Mallajosyula SS, et al. J Phys Chem B. 2011 Sep 29;115(38):11215-29. doi: 10.1021/jp203695t. Epub 2011 Aug 31. J Phys Chem B. 2011. PMID: 21823626 Free PMC article.

5

CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling.

Guvench O, Mallajosyula SS, Raman EP, Hatcher E, Vanommeslaeghe K, Foster TJ, Jamison FW 2nd, Mackerell AD Jr. Guvench O, et al. Among authors: mallajosyula ss. J Chem Theory Comput. 2011 Oct 11;7(10):3162-3180. doi: 10.1021/ct200328p. J Chem Theory Comput. 2011. PMID: 22125473 Free PMC article.

6

CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates.

Mallajosyula SS, Guvench O, Hatcher E, Mackerell AD Jr. Mallajosyula SS, et al. J Chem Theory Comput. 2012 Feb 14;8(2):759-776. doi: 10.1021/ct200792v. Epub 2011 Dec 26. J Chem Theory Comput. 2012. PMID: 22685386 Free PMC article.

7

Conformational determinants of the activity of antiproliferative factor glycopeptide.

Mallajosyula SS, Adams KM, Barchi JJ, MacKerell AD. Mallajosyula SS, et al. J Chem Inf Model. 2013 May 24;53(5):1127-37. doi: 10.1021/ci400147s. Epub 2013 May 15. J Chem Inf Model. 2013. PMID: 23627670 Free PMC article.

8

Transmembrane domain II of the human bile acid transporter SLC10A2 coordinates sodium translocation.

Sabit H, Mallajosyula SS, MacKerell AD Jr, Swaan PW. Sabit H, et al. Among authors: mallajosyula ss. J Biol Chem. 2013 Nov 8;288(45):32394-32404. doi: 10.1074/jbc.M113.518555. Epub 2013 Sep 17. J Biol Chem. 2013. PMID: 24045943 Free PMC article.

9

Conformational properties of α- or β-(1→6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experiments.

Patel DS, Pendrill R, Mallajosyula SS, Widmalm G, MacKerell AD Jr. Patel DS, et al. Among authors: mallajosyula ss. J Phys Chem B. 2014 Mar 20;118(11):2851-71. doi: 10.1021/jp412051v. Epub 2014 Mar 5. J Phys Chem B. 2014. PMID: 24552401 Free PMC article.

10

Molecular dynamics simulations of glycoproteins using CHARMM.

Mallajosyula SS, Jo S, Im W, MacKerell AD Jr. Mallajosyula SS, et al. Methods Mol Biol. 2015;1273:407-29. doi: 10.1007/978-1-4939-2343-4_25. Methods Mol Biol. 2015. PMID: 25753723 Free PMC article.

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