Mallajosyula SS - Search Results

1

Refinement of the Drude Polarizable Force Field for Hexose Monosaccharides: Capturing Ring Conformational Dynamics with Enhanced Accuracy.

J N C, Guvench O, MacKerell AD Jr, Yamaguchi T, Mallajosyula SS. J N C, et al. Among authors: mallajosyula ss. J Chem Theory Comput. 2024 Oct 22;20(20):9161-9177. doi: 10.1021/acs.jctc.4c00656. Epub 2024 Oct 9. J Chem Theory Comput. 2024. PMID: 39383338

2

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.

3

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.

4

Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives.

Pandey P, Aytenfisu AH, MacKerell AD Jr, Mallajosyula SS. Pandey P, et al. Among authors: mallajosyula ss. J Chem Theory Comput. 2019 Sep 10;15(9):4982-5000. doi: 10.1021/acs.jctc.9b00327. Epub 2019 Aug 29. J Chem Theory Comput. 2019. PMID: 31411469 Free PMC article.

5

Impact of Polarization on the Ring Puckering Dynamics of Hexose Monosaccharides.

J N C, Mallajosyula SS. J N C, et al. Among authors: mallajosyula ss. J Chem Inf Model. 2023 Jan 9;63(1):208-223. doi: 10.1021/acs.jcim.2c01286. Epub 2022 Dec 7. J Chem Inf Model. 2023. PMID: 36475659

6

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.

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

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.

9

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.

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.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

37 results

Search Page

Filters