IBBR Publications

Found 10 results
Filters: Author is Mallajosyula, Sairam S  [Clear All Filters]
2019
Pandey P, Aytenfisu AH, Mackerell AD, Mallajosyula SS. Drude Polarizable Force Field Parametrization of Carboxylate and N-acetyl Amine Carbohydrate Derivatives. J Chem Theory Comput. 2019 .
2015
Wu EL, Qi Y, Park S, Mallajosyula SS, Mackerell AD, Klauda JB, Im W. Insight into Early-Stage Unfolding of GPI-Anchored Human Prion Protein. Biophys J. 2015 ;109(10):2090-100.
Mallajosyula SS, Jo S, Im W, Mackerell AD. Molecular dynamics simulations of glycoproteins using CHARMM. Methods Mol Biol. 2015 ;1273:407-29.
2014
Patel DS, Pendrill R, Mallajosyula SS, Widmalm G, Mackerell AD. Conformational properties of α- or β-(1→6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experiments. J Phys Chem B. 2014 ;118(11):2851-71.
Mallajosyula SS, Vanommeslaeghe K, Mackerell AD. Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein. J Phys Chem B. 2014 ;118(40):11696-706.
2013
Mallajosyula SS, Adams KM, Barchi JJ, Mackerell AD. Conformational determinants of the activity of antiproliferative factor glycopeptide. J Chem Inf Model. 2013 ;53(5):1127-37.
Sabit H, Mallajosyula SS, Mackerell AD, Swaan PW. Transmembrane domain II of the human bile acid transporter SLC10A2 coordinates sodium translocation. J Biol Chem. 2013 ;288(45):32394-404.
2012
Mallajosyula SS, Guvench O, Hatcher E, Mackerell AD. CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates. J Chem Theory Comput. 2012 ;8(2):759-776.
2011
Guvench O, Mallajosyula SS, E Raman P, Hatcher E, Vanommeslaeghe K, Foster TJ, Jamison FW, Mackerell AD. CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling. J Chem Theory Comput. 2011 ;7(10):3162-3180.
Mallajosyula SS, Mackerell AD. Influence of solvent and intramolecular hydrogen bonding on the conformational properties of o-linked glycopeptides. J Phys Chem B. 2011 ;115(38):11215-29.