| CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate–protein modeling O Guvench, SS Mallajosyula, EP Raman, E Hatcher, K Vanommeslaeghe, ... Journal of chemical theory and computation 7 (10), 3162-3180, 2011 | 694 | 2011 |
| CHARMM additive all-atom force field for phosphate and sulfate linked to carbohydrates SS Mallajosyula, O Guvench, E Hatcher, AD MacKerell Jr Journal of Chemical Theory and Computation 8 (2), 759-776, 2012 | 140 | 2012 |
| Toward DNA conductivity: a theoretical perspective SS Mallajosyula, SK Pati The Journal of Physical Chemistry Letters 1 (12), 1881-1894, 2010 | 95 | 2010 |
| KELM-CPPpred: Kernel extreme learning machine based prediction model for cell-penetrating peptides P Pandey, V Patel, NV George, SS Mallajosyula Journal of proteome research 17 (9), 3214-3222, 2018 | 75 | 2018 |
| Conformational tuning of magnetic interactions in metal–DNA complexes SS Mallajosyula, SK Pati Angewandte Chemie International Edition 48 (27), 4977-4981, 2009 | 71 | 2009 |
| Conformational Properties of α-or β-(1→ 6)-linked Oligosaccharides: Hamiltonian Replica Exchange MD Simulations and NMR Experiments DS Patel, R Pendrill, SS Mallajosyula, G Widmalm, AD MacKerell Jr | 70 | 2014 |
| Influence of solvent and intramolecular hydrogen bonding on the conformational properties of O-linked glycopeptides SS Mallajosyula, AD MacKerell Jr The Journal of Physical Chemistry B 115 (38), 11215-11229, 2011 | 68 | 2011 |
| Nonlocal electronic distribution in metallic clusters: A critical examination of aromatic stabilization A Datta, SS Mallajosyula, SK Pati Accounts of chemical research 40 (3), 213-221, 2007 | 62 | 2007 |
| Organometallic vanadium-borazine systems: efficient one-dimensional half-metallic spin filters SS Mallajosyula, P Parida, SK Pati Journal of Materials Chemistry 19 (12), 1761-1766, 2009 | 59 | 2009 |
| Quantifying aromaticity at the molecular and supramolecular limits: comparing homonuclear, heteronuclear, and H-bonded systems A Rehaman, A Datta, SS Mallajosyula, SK Pati Journal of Chemical Theory and Computation 2 (1), 30-36, 2006 | 59 | 2006 |
| Vanadium− Benzimidazole-Modified sDNA: A One-Dimensional Half-Metallic Ferromagnet SS Mallajosyula, SK Pati The Journal of Physical Chemistry B 111 (50), 13877-13880, 2007 | 51 | 2007 |
| Sequence Dependent Electron Transport in Wet DNA: Ab initio and Molecular Dynamics Studies SS Mallajosyula, JC Lin, DL Cox, SK Pati, RRP Singh Physical review letters 101 (17), 176805, 2008 | 49 | 2008 |
| Structures of nucleobases trapped within Au triangles and its effects on hydrogen bonding in base pairs of DNA PJ Mohan, A Datta, SS Mallajosyula, SK Pati The Journal of Physical Chemistry B 110 (37), 18661-18664, 2006 | 44 | 2006 |
| Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein SS Mallajosyula, K Vanommeslaeghe, AD MacKerell Jr The Journal of Physical Chemistry B 118 (40), 11696-11706, 2014 | 41 | 2014 |
| Molecular dynamics simulations of glycoproteins using CHARMM SS Mallajosyula, S Jo, W Im, AD MacKerell Glycoinformatics, 407-429, 2015 | 36 | 2015 |
| Aromatic superclusters from all-metal aromatic and antiaromatic monomers,[Al4] 2-and [Al4] 4 SS Mallajosyula, A Datta, SK Pati The Journal of Physical Chemistry B 110 (41), 20098-20101, 2006 | 32 | 2006 |
| Structure and electronic properties of the Watson–Crick base pairs: Role of hydrogen bonding SS Mallajosyula, A Datta, SK Pati Synthetic metals 155 (2), 398-401, 2005 | 29 | 2005 |
| Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives P Pandey, AH Aytenfisu, AD MacKerell Jr, SS Mallajosyula Journal of chemical theory and computation 15 (9), 4982-5000, 2019 | 28 | 2019 |
| Effect of phosphorylation and O-GlcNAcylation on proline-rich domains of Tau L Rani, J Mittal, SS Mallajosyula The Journal of Physical Chemistry B 124 (10), 1909-1918, 2020 | 27 | 2020 |
| Fluctuations at the base pair level effecting charge transfer in DNA SS Mallajosyula, A Gupta, SK Pati The Journal of Physical Chemistry A 113 (16), 3955-3962, 2009 | 27 | 2009 |
Swapan PatiProfessor of JNCASR, BangaloreVerified email at jncasr.ac.in
