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Plos One|November 14, 2014
Atomistic detailed mechanism and weak cation-conducting activity of HIV-1 Vpu revealed by free energy calculationsSiladitya Padhi, Raghunadha Reddy Burri, Shahid Jameel, et al.The Journal of Physical Chemistry. B|July 10, 2010
Atomistic details of the ligand discrimination mechanism of S(MK)/SAM-III riboswitchU Deva PriyakumarJournal of Biomolecular Structure & Dynamics|February 2, 2012
Role of hydrophobic core on the thermal stability of proteins - molecular dynamics simulations on a single point mutant of Sso7d abstractU Deva PriyakumarPhysical Chemistry Chemical Physics : PCCP|July 24, 2014
DNA-RNA hybrid duplexes with decreasing pyrimidine content in the DNA strand provide structural snapshots for the A- to B-form conformational transition of nucleic acidsGorle Suresh, U Deva PriyakumarThe Journal of Physical Chemistry. B|May 22, 2014
Atomistic investigation of the effect of incremental modification of deoxyribose sugars by locked nucleic acid (β-D-LNA and α-L-LNA) moieties on the structures and thermodynamics of DNA-RNA hybrid duplexesGorle Suresh, U Deva PriyakumarJournal of Molecular Graphics & Modelling|August 10, 2015
Inclusion of methoxy groups inverts the thermodynamic stabilities of DNA-RNA hybrid duplexes: A molecular dynamics simulation studyGorle Suresh, U Deva PriyakumarChemical Record (New York, N.Y.)|January 22, 2019
Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface DynamicsMasahiro Ehara, U Deva PriyakumarJournal of Molecular Modeling|November 29, 2011
Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27Navneet Bung, U Deva PriyakumarThe Journal of Physical Chemistry. B|April 27, 2013
Structures, dynamics, and stabilities of fully modified locked nucleic acid (β-D-LNA and α-L-LNA) duplexes in comparison to pure DNA and RNA duplexesGorle Suresh, U Deva PriyakumarJournal of Chemical Sciences (Bangalore, India)|December 27, 2021
Artificial intelligence: machine learning for chemical sciencesAkshaya Karthikeyan, U Deva PriyakumarPageof 11