IBBR Publications
Found 10 results
Filters: Author is Mallajosyula, Sairam S [Clear All Filters]
Drude Polarizable Force Field Parametrization of Carboxylate and N-acetyl Amine Carbohydrate Derivatives. J Chem Theory Comput. 2019 .
. Insight into Early-Stage Unfolding of GPI-Anchored Human Prion Protein. Biophys J. 2015 ;109(10):2090-100.
. Molecular dynamics simulations of glycoproteins using CHARMM. Methods Mol Biol. 2015 ;1273:407-29.
. 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.
. 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.
. Conformational determinants of the activity of antiproliferative factor glycopeptide. J Chem Inf Model. 2013 ;53(5):1127-37.
. Transmembrane domain II of the human bile acid transporter SLC10A2 coordinates sodium translocation. J Biol Chem. 2013 ;288(45):32394-404.
. CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates. J Chem Theory Comput. 2012 ;8(2):759-776.
. 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.
. Influence of solvent and intramolecular hydrogen bonding on the conformational properties of o-linked glycopeptides. J Phys Chem B. 2011 ;115(38):11215-29.
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