| Year |
Citation |
Score |
| 2022 |
J N C, Mallajosyula SS. Impact of Polarization on the Ring Puckering Dynamics of Hexose Monosaccharides. Journal of Chemical Information and Modeling. 63: 208-223. PMID 36475659 DOI: 10.1021/acs.jcim.2c01286 |
0.652 |
|
| 2019 |
Pandey P, Aytenfisu AH, MacKerell AD, Mallajosyula SS. Drude Polarizable Force Field Parametrization of Carboxylate and N-acetyl Amine Carbohydrate Derivatives. Journal of Chemical Theory and Computation. PMID 31411469 DOI: 10.1021/Acs.Jctc.9B00327 |
0.767 |
|
| 2019 |
Pandey P, Mallajosyula SS. Elucidating the role of key structural motifs in antifreeze glycoproteins. Physical Chemistry Chemical Physics : Pccp. PMID 30702099 DOI: 10.1039/C8Cp06743K |
0.766 |
|
| 2018 |
Pandey P, Patel V, George NV, Mallajosyula SS. KELM-CPPpred: Kernel Extreme Learning Machine Based Prediction Model for Cell-Penetrating Peptides. Journal of Proteome Research. PMID 30032609 DOI: 10.1021/Acs.Jproteome.8B00322 |
0.728 |
|
| 2016 |
Pandey P, Mallajosyula SS. Influence of Polarization on Carbohydrate Hydration: A Comparative Study Using Additive and Polarizable Force Fields. The Journal of Physical Chemistry. B. PMID 27266974 DOI: 10.1021/Acs.Jpcb.6B05546 |
0.759 |
|
| 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. Biophysical Journal. 109: 2090-2100. PMID 26588568 DOI: 10.1016/J.Bpj.2015.10.009 |
0.632 |
|
| 2015 |
Mallajosyula SS, Jo S, Im W, MacKerell AD. Molecular dynamics simulations of glycoproteins using CHARMM. Methods in Molecular Biology (Clifton, N.J.). 1273: 407-29. PMID 25753723 DOI: 10.1007/978-1-4939-2343-4_25 |
0.633 |
|
| 2014 |
Mallajosyula SS, Vanommeslaeghe K, MacKerell AD. Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein. The Journal of Physical Chemistry. B. 118: 11696-706. PMID 25137353 DOI: 10.1021/jp508128d |
0.635 |
|
| 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. The Journal of Physical Chemistry. B. 118: 2851-71. PMID 24552401 DOI: 10.1021/jp412051v |
0.653 |
|
| 2013 |
Sabit H, Mallajosyula SS, MacKerell AD, Swaan PW. Transmembrane domain II of the human bile acid transporter SLC10A2 coordinates sodium translocation. The Journal of Biological Chemistry. 288: 32394-404. PMID 24045943 DOI: 10.1074/Jbc.M113.518555 |
0.563 |
|
| 2013 |
Mallajosyula SS, Adams KM, Barchi JJ, MacKerell AD. Conformational determinants of the activity of antiproliferative factor glycopeptide. Journal of Chemical Information and Modeling. 53: 1127-37. PMID 23627670 DOI: 10.1021/Ci400147S |
0.605 |
|
| 2012 |
Mallajosyula SS, Guvench O, Hatcher E, Mackerell AD. CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates. Journal of Chemical Theory and Computation. 8: 759-776. PMID 22685386 DOI: 10.1021/Ct200792V |
0.749 |
|
| 2011 |
Guvench O, Mallajosyula SS, Raman EP, 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. Journal of Chemical Theory and Computation. 7: 3162-3180. PMID 22125473 DOI: 10.1021/Ct200328P |
0.757 |
|
| 2011 |
Mallajosyula SS, MacKerell AD. Influence of solvent and intramolecular hydrogen bonding on the conformational properties of o-linked glycopeptides. The Journal of Physical Chemistry. B. 115: 11215-29. PMID 21823626 DOI: 10.1021/jp203695t |
0.675 |
|
| 2011 |
Mallajosyula SS, Guvench O, MacKerell AD. CHARMM Additive All-Atom Force Field for O-Glycan and N-Glycan Linkages in Carbohydrate-Protein Modeling Biophysical Journal. 100: 526a. DOI: 10.1016/J.Bpj.2010.12.3077 |
0.658 |
|
| 2010 |
Mallajosyula SS, Pati SK. Toward DNA Conductivity: A Theoretical Perspective The Journal of Physical Chemistry Letters. 1: 1881-1894. DOI: 10.1021/Jz1003654 |
0.422 |
|
| 2009 |
Mallajosyula SS, Pati SK. Conformational tuning of magnetic interactions in metal-DNA complexes. Angewandte Chemie (International Ed. in English). 48: 4977-81. PMID 19472237 DOI: 10.1002/Anie.200806056 |
0.452 |
|
| 2009 |
Mallajosyula SS, Gupta A, Pati SK. Fluctuations at the base pair level effecting charge transfer in DNA. The Journal of Physical Chemistry. A. 113: 3955-62. PMID 19199677 DOI: 10.1021/Jp8101942 |
0.427 |
|
| 2009 |
Mallajosyula SS, Parida P, Pati SK. Organometallic vanadium-borazine systems: efficient one-dimensional half-metallic spin filters J. Mater. Chem.. 19: 1761-1766. DOI: 10.1039/B810089F |
0.441 |
|
| 2008 |
Mallajosyula SS, Pati SK. Benzimidazole-modified single-stranded DNA: stable scaffolds for 1-dimensional spintronics constructs. The Journal of Physical Chemistry. B. 112: 16982-9. PMID 19367819 DOI: 10.1021/Jp8080782 |
0.474 |
|
| 2008 |
Mallajosyula SS, Lin JC, Cox DL, Pati SK, Singh RR. Sequence dependent electron transport in wet DNA: ab initio and molecular dynamics studies. Physical Review Letters. 101: 176805. PMID 18999773 DOI: 10.1103/Physrevlett.101.176805 |
0.629 |
|
| 2008 |
Mallajosyula SS, Usha H, Datta A, Pati SK. Molecular modelling of a chemodosimeter for the selective detection of As(III) ion in water Journal of Chemical Sciences. 120: 627-635. DOI: 10.1007/S12039-008-0095-Z |
0.574 |
|
| 2007 |
Mallajosyula SS, Pati SK. Vanadium--benzimidazole-modified sDNA: a one-dimensional half-metallic ferromagnet. The Journal of Physical Chemistry. B. 111: 13877-80. PMID 18034472 DOI: 10.1021/Jp710274J |
0.455 |
|
| 2007 |
Mallajosyula SS, Pati SK. Effect of protonation on the electronic properties of DNA base pairs: applications for molecular electronics. The Journal of Physical Chemistry. B. 111: 11614-8. PMID 17880202 DOI: 10.1021/Jp076063M |
0.457 |
|
| 2007 |
Mallajosyula SS, Pati SK. Structure and transport characteristics of modified DNA with magnetic ions. Physical Review Letters. 98: 136601. PMID 17501225 DOI: 10.1103/Physrevlett.98.136601 |
0.416 |
|
| 2007 |
Datta A, Mallajosyula SS, Pati SK. Nonlocal electronic distribution in metallic clusters: a critical examination of aromatic stabilization. Accounts of Chemical Research. 40: 213-21. PMID 17370993 DOI: 10.1021/Ar0682738 |
0.582 |
|
| 2007 |
Aravindh A, Arkundato A, Barman S, Baroni S, Bhargava BL, Chandrakumar KRS, Chen W, Cherian R, Corso AD, Datta S, de Gironcoli S, Dhayal SS, Dixit AK, Dutta S, D'yachkov P, ... ... Mallajosyula SS, et al. SixC1-xO2 alloys: A possible route to stabilize carbon-based silica-like solids? Solid State Communications. 144: 273-276. DOI: 10.1016/J.Ssc.2007.09.011 |
0.69 |
|
| 2007 |
Datta A, Mallajosyula SS, Pati SK. Nonlocal Electronic Distribution in Metallic Clusters: A Critical Examination of Aromatic Stabilization Cheminform. 38. DOI: 10.1002/CHIN.200723219 |
0.566 |
|
| 2006 |
Rehaman A, Datta A, Mallajosyula SS, Pati SK. Quantifying Aromaticity at the Molecular and Supramolecular Limits: Comparing Homonuclear, Heteronuclear, and H-Bonded Systems. Journal of Chemical Theory and Computation. 2: 30-6. PMID 26626376 DOI: 10.1021/Ct0501598 |
0.634 |
|
| 2006 |
Mallajosyula SS, Datta A, Pati SK. Aromatic superclusters from all-metal aromatic and antiaromatic monomers, [Al4]2- and [Al4]4-. The Journal of Physical Chemistry. B. 110: 20098-101. PMID 17034180 DOI: 10.1021/Jp064821N |
0.594 |
|
| 2006 |
Mohan PJ, Datta A, Mallajosyula SS, Pati SK. Structures of nucleobases trapped within Au triangles and its effects on hydrogen bonding in base pairs of DNA. The Journal of Physical Chemistry. B. 110: 18661-4. PMID 16970496 DOI: 10.1021/Jp0639041 |
0.626 |
|
| 2006 |
Mallajosyula SS, Datta A, Pati SK. Conformational preference in heteroatomic analogues of ethane, H3X-YH3 (X = B, Al; Y = N, P): implications of charge transfer. The Journal of Physical Chemistry. A. 110: 5156-63. PMID 16610839 DOI: 10.1021/Jp0575761 |
0.606 |
|
| 2005 |
Mallajosyula SS, Datta A, Pati SK. Structure and electronic properties of the Watson–Crick base pairs: Role of hydrogen bonding Synthetic Metals. 155: 398-401. DOI: 10.1016/J.Synthmet.2005.09.022 |
0.617 |
|
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