| 1 |
Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations
Pattnaik P, Raghunathan S, Kalluri T, Bhimalapuram P, Jawahar CV, Priyakumar UD
Journal of Physical Chemistry A, 124(34), 6954, 2020 |
| 2 |
Role of Urea Aromatic Stacking Interactions in Stabilizing the Aromatic Residues of the Protein in Urea-Induced Denatured State
Goyal S, Chattopadhyay A, Kasavajhala K, Priyakumar UD
Journal of the American Chemical Society, 139(42), 14931, 2017 |
| 3 |
Cooperation of Hydrophobic Gating, Knock-on Effect, and Ion Binding Determines Ion Selectivity in the p7 Channel
Padhi S, Priyakumar UD
Journal of Physical Chemistry B, 120(19), 4351, 2016 |
| 4 |
Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers: A Comparison with PAMAM Dendrimers
Kanchi S, Suresh G, Priyakumar UD, Ayappa KG, Maiti PK
Journal of Physical Chemistry B, 119(41), 12990, 2015 |
| 5 |
Dispersion Interactions between Urea and Nucleobases Contribute to the Destabilization of RNA by Urea in Aqueous Solution
Kasavajhala K, Bikkina S, Patil I, MacKerell AD, Priyakumar UD
Journal of Physical Chemistry B, 119(9), 3755, 2015 |
| 6 |
Ion Hydration Dynamics in Conjunction with a Hydrophobic Gating Mechanism Regulates Ion Permeation in p7 Viroporin from Hepatitis C Virus
Padhi S, Priyakumar UD
Journal of Physical Chemistry B, 119(20), 6204, 2015 |
| 7 |
Atomistic Investigation of the Effect of Incremental Modification of Deoxyribose Sugars by Locked Nucleic Acid (beta-D-LNA and alpha-L-LNA) Moieties on the Structures and Thermodynamics of DNA-RNA Hybrid Duplexes
Suresh G, Priyakumar UD
Journal of Physical Chemistry B, 118(22), 5853, 2014 |
| 8 |
Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process
Choudhury C, Priyakumar UD, Sastry GN
Journal of Structural Biology, 187(1), 38, 2014 |
| 9 |
Structures, Dynamics, and Stabilities of Fully Modified Locked Nucleic Acid (beta-D-LNA and alpha-L-LNA) Duplexes in Comparison to Pure DNA and RNA Duplexes
Suresh G, Priyakumar UD
Journal of Physical Chemistry B, 117(18), 5556, 2013 |
| 10 |
Structural and Energetic Determinants of Thermal Stability and Hierarchical Unfolding Pathways of Hyperthermophilic Proteins, Sac7d and Sso7d
Priyakumar UD, Ramakrishna S, Nagarjuna KR, Reddy SK
Journal of Physical Chemistry B, 114(4), 1707, 2010 |
