Career

  • 2020 – present: Professor, IIIT Hyderabad
  • 2012 – 2020: Associate Professor, IIIT Hyderabad
  • July 2018: Visiting Researcher, University of Strathclyde, Glasgow, Scotland
  • May-June 2017: JSPS Invitation Fellow, IMS, Japan
  • May-July 2014; July 2015; Apr-May 2019: Invited Associate Professor, Institute of Molecular Sciences, Okazaki, Japan
  • 2008 – 2012: Assistant Professor, IIIT Hyderabad
  • 2004 – 2008: Postdoctoral Fellow, University of Maryland Baltimore with Prof. Alex MacKerell

Profile

  • PhD (Computational Chemistry): Pondicherry University/ Indian Institute of Chemical Technology with Dr. G. Narahari Sastry
  • MPhil (Computational Chemistry): Pondicherry University
  • MSc (Chemical Sciences): Pondicherry University
  • BSc (Chemistry): St. Joseph’s (University of Madras)

 

Recognitions

  • Chemical Research Society of India Bronze Medal (2021)
  • Visiting Fellowship from INSA and the Royal Society of Edinburgh (2019)
  • Distinguished Lecture Award from the Chemical Society of Japan (CSJ) (2016)
  • JSPS invitation fellowship (2016)
  • Indian National Science Academy (INSA) Young Scientist Medal in Chemical Sciences (2011).
  • Young Associate of the Indian Academy of Sciences (2011-2014).
  • Innovative Young Biotechnologist Award from Department of Biotechnology (IYBA-2010).
  • AICTE Career Award for Young Teachers (2010).
  • Department of Atomic Energy (DAE), Young Scientist Research Award (2009).
  • DST-DFG award to participate in the “Meeting of Nobel laureates and young researchers/students”, held in Lindau, Germany (2002).
  • University Gold Medal for academic excellence in MPhil (2000).
  • H.C. Kothari, and University Gold Medals for academic excellence in MSc (1999).
  • Qualified GATE with 99.85 percentile (All India III rank – 1999).

Funding

  • “IIITH-Intel-CSIR consortium project on Machine learning methods for risk Stratification using multimodal datasets and drug discovery” Intel (2020-2021)
  • “Novel Target Identification and Drug Repositioning for COVID-19 based on Interaction Network, Molecular Design and Machine Learning” DST-SERB (2020-2021)
  • “Investigation of the atomistic mechanism of the co-solvent effects on protein folding equilibrium” DST-SERB (2017-2020)
  • “Insights into the structure-function relationship of chemically modified nucleic acids: A molecular dynamics study” DAE-BRNS (2015-2018)
  • “Investigation of the physicochemical basis of stacking interactions in nucleic acid architectures” INSA (2015-2018)
  • “Modeling, molecular dynamics simulations, and computer aided drug design studies of viroporins, HIV-Vpu and SARS-CoV 3a” DBT (2011-15)
  • “Combining mechanical unfolding, chemical denaturation, and thermal stress to investigate structure-function relationships in proteins and RNA” DBT (2011-2014).
  • “Computational studies on the structure, function, and activity of RNase H from HIV-I” AICTE (2011-14)
  • “Hybridization in DNA-RNA, DNA-LNA & LNA-RNA duplexes and the sequence dependence on their structure, stability and dynamics: A molecular dynamics investigation” DAE-BRNS (2009-2012)
  • “Prediction and modulation of the stereochemical course of transannular Diels-Alder reactions: Quantum mechanical and molecular dynamics studies” DST (2009-2012)

Events

  • Convener, Symposium on “Machine Learning for Science” – Nov 29 to 30, 2019 (IIIT Hyderabad) (Photos here)
  • Convener, Indo-German workshop on “Computing in Chemistry, Biology and Medicine” – Nov 29 to 30, 2017 (IIIT Hyderabad)  (Photos here & here)
  • Co-Convener, “Theoretical Chemistry Symposium” – Dec 14 to 17, 2015 (University of Hyderabad)
  • Convener, 21-Day Winter school on “Modeling Chemical and Biological (Re)Activity“ – Jan 2 to 22, 2014 (IIIT Hyderabad).
  • Convener, International conference on “Chemistry with Computers“ – Jan 18-19, 2014 (IIIT Hyderabad & IICT Hyderabad).
  • Convener, National conference on “Current Trends in Computational Natural Sciences and Bioinformatics” – Feb 26, 2012 (IIIT Hyderabad).

Publications

          • 136. Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem B Sridharan, S Mehta, Y Pathak, UD Priyakumar, SUBMITTED
          • 135. BiRDS – Binding Residue Detection from Protein Sequences using Deep ResNets V Chelur, UD Priyakumar, ChemRxiv, 2021.
          • 134. Structure-based drug repurposing: traditional and advanced AI/MLaided methods C Choudhury, NA Murugan, UD Priyakumar Drug Discovery Today SUBMITTED
          • 133. Benchmark study on deep neural network potentials for small organic molecules R Modee, S Laghuvarapu, UD Priyakumar Jour.of Comp.Chem. 43 (5), 308-318 SUBMITTED
          • 132. Modern AI/ML Methods for Healthcare: Opportunities and Challenges A Garg, VV Venkataramani, A Karthikeyan, U Priyakumar International Conference on Distributed Computing and Internet Technology SUBMITTED
          • 131. MolGPT: Molecular Generation Using a Transformer-Decoder Model V Bagal, R Aggarwal, PK Vinod, UD Priyakumar Jour.of Chem.Inf.and Mod. Accepted
          • 130. Molecular Representations for Machine Learning Applications in Chemistry. S Raghunathan, UD Priyakumar, SUBMITTED
          • 129. Artificial Intelligence – Machine Learning for Chemical Sciences A Karthikeyan, UD Priyakumar, SUBMITTED
          • 128. DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks. R Aggarwal, A Gupta, V Chelur, CV Jawahar, UD Priyakumar, J. Chem. Inf. Model. 2021, 61, Accepted.
          • 127. Staufen-2 functions as a co-factor for enhanced nucleocytoplasmic trafficking of Rev-meditated viral RNA via the CRM1 pathway by making a tripartite complex. K Balakrishnan, P Munusami, K Mohareer, UD Priyakumar, A Banerjee, T Luedde, S C Mande, C Munk, S Banerjee, SUBMITTED 2021
          • 126.A Model of Graph Transactional Coverage Patterns with Applications to Drug Discovery, AS Reddy, PK Reddy, A Mondal, UD Priyakumar 2021 IEEE 28th International Conference on High Performance Computing, SUBMITTED.
          • 125.MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards, M Goel, S Raghunathan, S Laghuvarapu, UD Priyakumar Jour. of Chem.Inf.and Mod. 61 (12), 5815-5826, SUBMITTED.
          • 124.Stereomutation in Tetracoordinate Centers via Stabilization of Planar Tetracoordinated Systems, K Yadav, U Lourderaj, UD Priyakumar Atoms 9 (4), 79, SUBMITTED.
          • 123. Synthesis and reactivity of NHC-coordinated phosphinidene oxide. D Dhara, PK Pal, R Dolai, N Chrysochos, H Rawat, BJ Elvers, I Krummenacher, H Braunschweig, C Schulzke, V Chandrasekhar, UD Priyakumar, A Jana, ChemComm, Royal Society of Chemistry. SUBMITTED.
          • 122. Desolvation of peptide bond by O to S substitution impacts protein stability . B Khatri, S Ragunathan, S Chakraborti, Rahisuddin, S Kumaran, R Tadala, P Wagh, UD Priyakumar, J Chatterjee, SUBMITTED
          • 121. Mining Subgraph Coverage Patterns from Graph transactions. AS Reddy, PK Reddy, A Mondal, UD Priyakumar, SUBMITTED
          • 120. SCONES: Self Consistent Neural Network for Protein Stability Prediction Upon Mutation. Y Samaga BL., S Raghunathan, UD Priyakumar, J. Phys. Chem. B, 2021
          • 119. DART – Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers R Modee, A Verma, K Joshi, UD Priyakumar, ChemRxiv, 2021
          • 118. Clinico-Genomic analysis reveals mutations associated with COVID-19 disease severity: possible modulation by RNA structure. P Metha, S Alle, A Chaturvedi, S Aparna, S Saifi, R Maurya, P Chattopadhay, P Devi, R Chauhan, A Kanakan, JS Vasudevan, R Sethuraman, C Subramanian, M Srivastava, A Chakravarthi, J Jacob, M Namagiri, V Konala, S Jha, UD Priyakumar, PK Vinod, R Pandey, Pathogens, 2021, Accepted.
          • 117. Host metabolic reprogramming in response to SARS-CoV-2 infection: A systems biology approach STR Moolamalla, R Balasubramanian, R Chauhan, UD Priyakumar, PK Vinod, Microbial Pathogenesis, 2021, 158, 105114.
          • 116. Linear Prediction Residual for Efficient Diagnosis of Parkinson’s Disease from Gait S Alle, UD Priyakumar, MICCAI, 2021, Accepted.
          • 115. Host metabolic reprogramming in response to SARS-Cov-2 infection, STR Moolamalla, R Chauhan, UD Priyakumar, PK Vinod, Microbial Pathogenesis, 2021, 158, 105114.
          • 114. MEMES: Machine learning framework for Enhanced MolEcular Screening S Mehta, S Laghuvarapu, Y Pathak, A Sethi, M Alvala, UD Priyakumar, Chem. Sci., 2021, accepted
          • 113. IMLE-Net: An Interpretable Multi-level Multi-channel Model for ECG Classification. L Reddy, V Talwar, S Alle, RS Bapi, UD Priyakumar, IEEE International Conf. on Systems, Man, and Cybernetics, 2021, accepted.
          • 112. Multiscale Modeling of Wobble to Watson-Crick-like Guanine-Uracil Tautomerization Pathways in RNA S Chandorkar, S Raghunathan, T Jaganade, UD Priyakumar, Int. J. Mol. Sci. 2021, 22(11), 5411
          • 111. Ion Selectivity and Permeation Mechanism in a Cyclodextrin-based Channel P Musunuru, S Padhi, UD Priyakumar, J. Phys. Chem. B 2021,125, 29, 8028-8037.
          • 110. MMBERT: Multimodal BERT Pretraining for Improved Medical VQA, Y Khare, V Bagal, M Mathew, A Devi, UD Priyakumar, CV Jawahar, IEEE 18th ISBI, 2021, Accepted.
          • 109. Machine learning based clinical decision support system for early covid-19 mortality prediction A Karthikeyan, A Garg, PK Vinod, UD Priyakumar, Front. in Public Health.2021,9,475.
          • 108. Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks Y Pathak, S Mehta, UD Priyakumar,J. Chem. Inf. Model. 2021, 61, 2, 689–698.
          • 107. The HIV-1 vpu transmembrane domain topology and formation of a hydrophobic interface with bst-2 are critical for vpu-mediated bst-2 downregulation, N Khan, S Padhi, P Patel, UD Priyakumar, S Jameel, bioRxiv 2020.
          • 106. Deep learning enabled inorganic material generator. Y Pathak, KS Juneja, G Varma, M Ehara, UD Priyakumar,Phys. Chem. Chem. Phys., 2020,22, 26935-26943.
          • 105. Machine learning for accurate force calculations in molecular dynamics simulations, P Pattnaik, S Raghunathan, T Kalluri, P Bhimalapuram, CV Jawahar, UD Priyakumar, J. Phys. Chem. A 2020, 124, 6954-6967
          • 104.Transition between [R]- and [S]-stereoisomers without bond breaking, S Raghunathan, K Yadav, VC Rojisha, T Jaganade, V Prathyusha, S Bikkina, U Lourderaj, UD Priyakumar,Phys. Chem. Chem. Phys. 2020, 22, 14983-14991.
          • 103. Enantioseparation and chiral induction in Ag 29 nanoclusters with intrinsic chirality, H Yoshida, M Ehara, UD Priyakumar, T Kawai, T Nakashima,Chem. Sci. 2020, 11, 2394-2400.
          • 102. Urea-water solvation of protein side chain models, T Jaganade, A Chattopadhyay, S Raghunathan, UD Priyakumar,J. Mol. Liq. 2020, 311, 113191.
          • 101. BAND NN: A deep learning framework for energy prediction and geometry optimization of organic small molecules, S Laghuvarapu, Y Pathak, UD Priyakumar,J. Comp. Chem. 2020, 41, 790-799.
          • 100. Chemically interpretable graph interaction network for prediction of pharmacokinetic properties of drug-like molecules, Y Pathak, S Laghuvarapu, S Mehta, U Priyakumar,34th AAAI Conference, New York, 2020.
          • 99. Urea-aromatic interactions in biology, S Raghunathan, T Jaganade, UD Priyakumar, Biophys. Rev. 2020, 12, 65-84.
          • 98. Selectivity and transport in aquaporins from molecular simulation studies, S Padhi, UD Priyakumar, In G Litwack (Eds)Vitamins and Hormones: Aquaporin Regulation, 2020, 112, 47-70.
          • 97. Energetic, structural and dynamic properties of nucleobase-urea interactions that aid in urea assisted RNA unfolding, T Jaganade, A Chattopadhyay, NM Pazhayam, UD Priyakumar,Sci. Rep., 2019, 9, 8805.
          • 96. Cholic acid-derived amphiphile which combats gram-positive bacteria- mediated infections via disintegration of lipid clusters, S Kumar, J Thakur, K Yadav, S Padhi, UD Priyakumar, U Dasgupta, L Thukral, A Bajaj,ACS Biomater. Sci. Eng. 2019, 5, 4764-4775.
          • 95. Gold‐palladium nanocluster catalysts for homocoupling: electronic structure and interface dynamics, M Ehara, UD Priyakumar, Chem. Rec. 2019, 19, 947-959.
          • 94. Comparative study of the efficiency of Au, Ag, Pd and Pt based mono and bimetallic trimer clusters for the CO oxidation reaction, S Gurtu, S Rai, UD Priyakumar, J. Ind. Chem. Soc. 2019, 96, 921-931.
          • 93. Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase, N Bung, A Roy, UD Priyakumar, G Bulusu, Phys. Chem. Chem. Phys. 2019, 21, 7932-7940.
          • 92. Recent advancements in computing reliable binding free energies in drug discovery projects, NA Murugan, V Poongavanam, UD Priyakumar, In: C. Mohan (Eds.) Structural Bioinformatics: Applications in Preclinical Drug Discovery Process. Challenges and Advances in Computational Chemistry and Physics, 2019, 27, 221-246.
          • 91. Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea, N Alodia, T Jaganade, UD Priyakumar, J. Chem. Sci. 2018, 130, 158.
          • 90. A probabilistic framework for constructing temporal relations in replica exchange molecular trajectories, A Chattopadhyay, M Zheng, MP Waller, UD Priyakumar,J. Chem. Theory Comput. 2018, 14, 3365-3380.
          • 89. Model molecules to classify CH⋯ O hydrogen-bonds, AM Vibhute, UD Priyakumar, A Ravi, KM Sureshan, Chem. Commun. 2018, 54, 4629-4632.
          • 88. pH-mediated gating and formate transport mechanism in the Escherichia coli formate channel, S Padhi, LK Reddy, UD Priyakumar, Mol. Simul. 2017, 2018, 43, 1300-1306.
          • 87. Role of urea–aromatic stacking interactions in stabilizing the aromatic residues of the protein in urea-induced denatured state, S Goyal, A Chattopadhyay, K Kasavajhala, UD Priyakumar, J. Am. Chem. Soc. 2017, 139, 14931-14946.
          • 86. Temperature dependence of the stability of ion pair interactions, and its implications on the thermostability of proteins from thermophiles, S Bikkina, AP Bhati, S Padhi, UD Priyakumar, J. Chem. Sci. 2017, 129, 405-414.
          • 85. Modeling complex biomolecular systems and processes using molecular mechanics force fields and molecular dynamics simulations, S Padhi, UD Priyakumar, In: D. Kumar (Eds.) Theoretical and Computational Advances: From Atoms to Molecules to Materials, 2017, 105-127.
          • 84. Microsecond simulation of human aquaporin 2 reveals structural determinants of water permeability and selectivity, S Padhi, UD Priyakumar, BBA-Biomembranes, 2017, 1859, 10-16.
          • 83. Urea mimics nucleobases by preserving the helical integrity of B-DNA duplexes via hydrogen bonding and stacking interactions, G Suresh, S Padhi, I Patil, UD Priyakumar, Biochemistry 2016, 55, 5653-5664.
          • 82. Urea–aromatic stacking and concerted urea transport: conserved mechanisms in urea transporters revealed by molecular dynamics, S Padhi, UD Priyakumar, J. Chem. Theory Comput. 2016, 12, 5190-5200.
          • 81. Ligand-induced stabilization of a duplex-like architecture is crucial for the switching mechanism of the SAM-III riboswitch, G Suresh, H Srinivasan, S Nanda, UD Priyakumar, Biochemistry 2016, 55, 3349-3360.
          • 80. Structure, interaction, and dynamics of Au/Pd bimetallic nanoalloys dispersed in aqueous ethylpyrrolidone, a monomeric moiety of polyvinylpyrrolidone, A Gupta, B Boekfa, H Sakurai, M Ehara, UD Priyakumar,J. Phys. Chem. C 2016, 120, 17454-17464.
          • 79. Cooperation of hydrophobic gating, knock-on effect, and ion binding determines ion selectivity in the p7 channel, S Padhi, UD Priyakumar, J. Phys. Chem. B 2016, 120, 4351-4356.
          • 78. Dynamic ligand-based pharmacophore modeling and virtual screening to identify mycobacterial cyclopropane synthase inhibitors, C Choudhury, UD Priyakumar, GN Sastry, J. Chem. Sci. 2016, 128, 719-732.
          • 77. Structural and Functional Diversities of the Hexadecahydro‐1H‐cyclopenta [a] phenanthrene Framework, a Ubiquitous Scaffold in Steroidal Hormones, C Choudhury, UD Priyakumar, GN Sastry,Molecular Inform. 2016, 35, 145-157.
          • 76. Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study, S Gurtu, S Rai, M Ehara, UD Priyakumar,Theor. Chem. Acc. 2016, 135, 93.
          • 75. Sumoylation of Sir2 differentially regulates transcriptional silencing in yeast, , A Hannan, NM Abraham, S Goyal,I Jamir, UD Priyakumar, K Mishra Nucleic Acids Res. 2015, 43, 10213-10226.
          • 74. Modeling the structure of SARS 3a transmembrane protein using a minimum unfavorable contact approach, S Ramakrishna, S Padhi, UD Priyakumar,J. Chem. Sci. 2015, 127, 2159-2169.
          • 73. Molecular dynamics study of the structure, flexibility, and hydrophilicity of PETIM dendrimers: a comparison with PAMAM dendrimers, S Kanchi, G Suresh, UD Priyakumar, KG Ayappa, PK Maiti,J. Phys. Chem. B 2015, 119, 12990-13001.
          • 72. Atomistic details of the molecular recognition of DNA-RNA hybrid duplex by ribonuclease H enzyme, G Suresh, UD Priyakumar, J. Chem. Sci. 2015, 127, 1701-1713.
          • 71. Inclusion of methoxy groups inverts the thermodynamic stabilities of DNA– RNA hybrid duplexes: A molecular dynamics simulation study, G Suresh, UD Priyakumar,J. Mol. Graph. Model. 2015, 61, 150-159.
          • 70. Ion hydration dynamics in conjunction with a hydrophobic gating mechanism regulates ion permeation in p7 viroporin from hepatitis C virus, S Padhi, UD Priyakumar,J. Phys. Chem. B 2015, 119, 6204-6210.
          • 69. Small-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRaf, R Samadani, J Zhang, A Brophy, T Oashi, UD Priyakumar, EP Raman, AD MacKerell Jr., P Shapiro,Biochem. J. 2015, 467, 425-438.
          • 68. Dynamics based pharmacophore models for screening potential inhibitors of mycobacterial cyclopropane synthase, C Choudhury, UD Priyakumar, GN Sastry, J. Chem. Inf. Model. 2015, 55, 848-860.
          • 67. Prediction of the structures of helical membrane proteins based on a minimum unfavorable contacts approach, S Padhi, S Ramakrishna, UD Priyakumar,J. Comp. Chem. 2015, 36, 539-552.
          • 66. Dispersion interactions between urea and nucleobases contribute to the destabilization of RNA by urea in aqueous solution, K Kasavajhala, S Bikkina, I Patil, AD MacKerell Jr, UD Priyakumar,J. Phys. Chem. B 2015, 119, 3755-3761.
          • 65. Nucleobases tagged to gold nanoclusters cause a mechanistic crossover in the oxidation of CO, S Rai, M Ehara, UD Priyakumar,Phys. Chem. Chem. Phys. 2015, 17, 24275-24281.
          • 64. Binding to gold nanoclusters alters the hydrogen bonding interactions and electronic properties of canonical and size-expanded DNA base pairs, S Rai, H Singh, UD Priyakumar RSC Adv. 2015, 5, 49408-49419.
          • 63. Double zipper helical assembly of deoxyoligonucleotides: mutual templating and chiral imprinting to form hybrid DNA ensembles, N Narayanaswamy, G Suresh, UD Priyakumar, T Govindaraju, Chem. Commun. 2015, 51, 5493-5496.
          • 62. Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process, C Choudhury, UD Priyakumar, GN Sastry,J. Struct. Biol. 2014, 187, 38-48.
          • 61. 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 duplexes, G Suresh, UD Priyakumar,J. Phys. Chem. B 2014, 118, 5853-5863.
          • 60. Atomistic detailed mechanism and weak cation-conducting activity of HIV-1 Vpu revealed by free energy calculations, S Padhi, RR Burri, S Jameel, UD Priyakumar, PloS One 2014, 9, e112983.
          • 59. Modulation of structural, energetic and electronic properties of DNA and size- expanded DNA bases upon binding to gold clusters, S Rai, S Ranjan, H Singh, UD Priyakumar, RSC Adv. 2014, 4, 29642-29651.
          • 58. 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 acids. G Suresh, UD Priyakumar,Phys. Chem. Chem. Phys. 2014, 16, 18148-18155.
          • 57. Solvent‐ Induced Helical Assembly and Reversible Chiroptical Switching of Chiral Cyclic‐Dipeptide‐ Functionalized Naphthalenediimides, S Manchineella, V Prathyusha, UD Priyakumar, T Govindaraju,Chem. Eur. J. 2013, 19, 16615-16624.
          • 56. 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 Duplexes G Suresh, UD Priyakumar,J. Phys. Chem. B 2013, 117, 5556-5564.,
          • 55. Synthesis and Reactivity Studies of Dicationic Dihydrogen Complexes Bearing Sulfur‐Donor Ligands: A Combined Experimental and Computational Study, T Gandhi, S Rajkumar, V Prathyusha, UD Priyakumar, Euro. J. Inorg. Chem. 2013, 2013, 1434-1443.
          • 54. Role of conformational properties on the transannular Diels–Alder reactivity of macrocyclic trienes with varying linker lengths, V Prathyusha, UD Priyakumar, RSC Adv. 2013, 3, 15892-15899.
          • 53. Molecular dynamics simulations reveal the HIV-1 Vpu transmembrane protein to form stable pentamers, S Padhi, N Khan, S Jameel, UD Priyakumar, PLoS One 2013, 8, e79779.
          • 52. Crenarchaeal chromatin proteins Cren7 and Sul7 compact DNA by inducing rigid bends, RPC Driessen, H Meng, G Suresh, R Shahapure, G Lanzani, UD Priyakumar Nucleic Acids Res. 2013, 41, 196-205.
          • 51. Inter-versus intra-molecular cyclization of tripeptides containing tetrahydrofuran amino acids: a density functional theory study on kinetic control, NVS Kumar, UD Priyakumar, H Singh, S Roy, TK Chakraborty, J. Mol. Model. 2012, 18, 3181-3197.
          • 50. Transannular Diels–Alder reactivities of 14-membered macrocylic trienes and their relationship with the conformational preferences of the reactants: A combined quantum chemical and molecular dynamics study, V Prathyusha, S Ramakrishna, UD Priyakumar,J. Org. Chem. 2012, 77, 5371-5380.
          • 49. Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27, Bung, UD Priyakumar, J. Mol. Model. 2012, 18, 2823-2829.
          • 48. Role of Hydrophobic Core on the Thermal Stability of Proteins—Molecular Dynamics Simulations on a Single Point Mutant of Sso7d, UD Priyakumar, J. Biomol. Struct. Dyn. 2012, 29, 961-971. 2011
          • 47. Characterization of ERK docking domain inhibitors that induce apoptosis by targeting Rsk-1 and caspase-9, SR Boston, R Deshmukh, S Strome, UD Priyakumar, AD MacKerell, P Shapiro,BMC Cancer 2011, 11, 7.
          • 46. Impact of 2′‐hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all‐atom additive force field for RNA, EJ Denning, UD Priyakumar, L Nilsson, AD Mackerell Jr, J. Comput. Chem. 2011, 32, 1929-1943.
          • 45. Molecular simulations on the thermal stabilization of DNA by hyperthermophilic chromatin protein Sac7d, and associated conformational transitions, UD Priyakumar, G Harika, G Suresh, J. Phys. Chem. B 2010, 114, 16548-16557.
          • 44. Atomistic Details of the Ligand Discrimination Mechanism of SMK/SAM-III Riboswitch, UD Priyakumar, J. Phys. Chem. B 2010, 114, 9920-9925.
          • 43. Structural and energetic determinants of thermal stability and hierarchical unfolding pathways of hyperthermophilic proteins, Sac7d and Sso7d, UD Priyakumar, S Ramakrishna, KR Nagarjuna, SK Reddy, J. Phys. Chem. B 2010, 114, 1707-1718.
          • 42. Role of the adenine ligand on the stabilization of the secondary and tertiary interactions in the adenine riboswitch, UD Priyakumar, AD MacKerell Jr, J. Mol. Biol. 2010, 396, 1422-1438.
          • 41. Urea destabilizes RNA by forming stacking interactions and multiple hydrogen bonds with nucleic acid bases, UD Priyakumar, C Hyeon, D Thirumalai, AD MacKerell Jr, J. Am. Chem. Soc. 2009, 131, 17759-17761.
          • 40. Molecular modeling of base flipping, UD Priyakumar, AD MacKerell Jr,In: Ed. Grosjean (Eds.) DNA and RNA modification enzymes: Structure, mechanism, function and evolution, 2009, 51-64.
          • 39. Atomic Detail Investigation of the Structure and Dynamics of DNA• RNA Hybrids: A Molecular Dynamics Study, UD Priyakumar, AD MacKerell Jr, J. Phys. Chem. B 2008, 112, 1515-1524.
          • 38. Computational approaches for investigating base flipping in oligonucleotides, UD Priyakumar, AD MacKerell, Chem. Rev. 2006, 106, 489-505.
          • 37. NMR imino proton exchange experiments on duplex DNA primarily monitor the opening of purine bases, UD Priyakumar, AD MacKerell, J. Am. Chem. Soc. 2006, 128, 678-679.
          • 36. Base flipping in a GCGC containing DNA dodecamer: A comparative study of the performance of the nucleic acid force fields, CHARMM, AMBER, and BMS, UD Priyakumar, AD MacKerell, J. Chem. Theory Comput. 2006, 2, 187-200.
          • 35. A lipophilic hexaporphyrin assembly supported on a stannoxane core, V Chandrasekhar, S Nagendran, R Azhakar, MR Kumar, A Srinivasan, UD Priyakumar, GN Sastry, J. Am. Chem. Soc. 2005, 127, 2410-2411.
          • 34. Conformational determinants of tandem GU mismatches in RNA: insights from molecular dynamics simulations and quantum mechanical calculations, Y Pan, UD Priyakumar, AD MacKerell Jr, Biochemistry 2005, 44, 1433-1443.
          • 33. Exploration of C6H6 potential energy surface: A computational effort to unravel the relative stabilities and synthetic feasibility of new benzene isomers, TC Dinadayalane, UD Priyakumar, GN Sastry, J. Phys. Chem. A 2004, 108, 11433-11448.
          • 32. Development of predictive models of π-facial selectivity; a critical study of nucleophilic addition to sterically unbiased ketones, UD Priyakumar, GN Sastry, G Mehta, Tetrahedron 2004, 60, 3465-3472.
          • 31. C21H9Z (Z=− 3 to+ 3): a theoretical study on the redox behaviour of C3 symmetric fragment of C60, UD Priyakumar, GN Sastry, J. Mol. Struct. Theochem 2004, 674, 69-75.
          • 30. Facile valence isomerization among bis (silacyclopropenyl), disila (Dewar benzene) and disilabenzvalene, UD Priyakumar, M Punnagai, GN Sastry, J. Organomet. Chem. 2004, 689, 1284-1287.
          • 29. A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors, UD Priyakumar, M Punnagai, GPK Mohan, GN Sastry, Tetrahedron 2004, 60, 3037-3043.
          • 28. The design of molecules containing planar tetracoordinate carbon, UD Priyakumar, AS Reddy, GN Sastry, Tetrahedron Lett. 2004, 45, 2495-2498.
          • 27. A system with three contiguous planar tetracoordinate carbons is viable: a computational study on a C6H62= isomer, UD Priyakumar, GN Sastry, Tetrahedron Lett. 2004, 45, 1515-1517.
          • 26. Basis set and method dependence of the relative energies of C2S2H2 isomers, D Vijay, UD Priyakumar, GN Sastry,Chem. Phys. Lett. 2004, 383, 192-197.
          • 25. Design of neutral hydrocarbons having a planar tetracoordinate carbon, UD Priyakumar, GN Sastry, Ind. J. Chem. A 2004, 43, 455-457.
          • 24. On the use of NICS criterion to evaluate aromaticity in heteroaromatics involving III and IV row main group elements, A Saieswari, UD Priyakumar, GN Sastry, J. Mol. Struct. Theochem 2003, 663, 145-148.
          • 23. Cation-π interactions of curved polycyclic systems: M+ (M= Li and Na) ion complexation with buckybowls, UD Priyakumar, GN Sastry, Tetrahedron Lett. 2003, 44, 6043-6046.
          • 22. The tricyclo [2.1. 0.02, 5] pentan-3-one system: a new probe for the study of π-facial selectivity in nucleophilic additions, G Mehta, SR Singh, UD Priyakumar, GN Sastry,Tetrahedron Lett. 2003, 44, 3101-3104.
          • 21. Silaaromaticity in polycyclic systems: A computational study, DM Dhevi, UD Priyakumar, GN Sastry,J. Org. Chem. 2003, 68, 1168-1171.
          •  20. Measures to evaluate heteroaromaticity and their limitations: Story of skeletally substituted benzenes, UD Priyakumar, GN Sastry, J. Chem. Sci. 2003, 115, 49.
          • 19. The effect of bulky group substitution on the skeleton, geometries, relative energies and the reactivities of silabenzene valence isomers, DM Dhevi, UD Priyakumar, GN Sastry, J. Mol. Struct. Theochem 2002, 618, 173-179.
          • 18. Isomers of Disilabenzene (C4Si2H6):  A Computational Study, UD Priyakumar, D Saravanan, GN Sastry, Organometallics 2002, 21, 4823-4832.
          • 17. π-Facial selectivities in nucleophilic additions to 4-hetero-tricyclo [5.2. 1.02, 6] decan-10-ones and 4-hetero-tricyclo [5.2. 1.02, 6] dec-8-en-10-ones: an experimental and computational study, G Mehta, V Gagliardini, UD Priyakumar, GN Sastry, Tetrahedron Lett. 2002, 43, 2487-2490.
          • 16. Theoretical study of silabenzene and its valence isomers, UD Priyakumar, GN Sastry, Organometallics 2002, 21, 1493-1499.
          • 15. A Theoretical Study of the Structures, Energetics, Stabilities, Reactivities, and Out-of-Plane Distortive Tendencies of Skeletally Substituted Benzenes (CH)5XH and (CH)4(XH)2 (X = B-, N+, Al-, Si, P+, Ga-, Ge, and As+), UD Priyakumar, GN Sastry, J. Org. Chem. 2002, 67, 271-281.
          • 14. Ring closure synthetic strategies toward buckybowls: benzannulation versus cyclopentannulation, UD Priyakumar, GN Sastry, J. Chem. Soc., Perkin Trans. 2 2002, 94-101.
          • 13. A computational study of the valence isomers of benzene and their group V hetero analogs, UD Priyakumar, TC Dinadayalane, GN Sastry, New J. Chem. 2002, 26, 347-353.
          • 12.The bicyclo [2.1. 1] hexan-2-one system: a new probe for the experimental and computational study of electronic effects in π-facial selectivity in nucleophilic additions, G Mehta, SR Singh, V Gagliardini, UD Priyakumar, GN Sastry,Tetrahedron Lett. 2001, 42, 8527-8530.
          • 11. Heterobuckybowls: a theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility, UD Priyakumar, GN Sastry, J. Org. Chem. 2001, 66, 6523-6530.
          • 10. Theoretical studies on the effect of sequential benzannulation to corannulene, TC Dinadayalane, UD Priyakumar, GN Sastry,J. Mol. Struct. Theochem 2001, 543, 1-10.
          • 9. First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C 3 v-Symmetric Buckybowl: Sumanene, C21H12, UD Priyakumar, GN Sastry, J. Phys. Chem. A 2001, 105, 4488-4494.
          • 8. An ab initio and DFT study of the valence isomers of pyridine, UD Priyakumar, TC Dinadayalane, GN Sastry,Chem. Phys. Lett. 2001, 337, 361-367.
          • 7. Tailoring the curvature, bowl rigidity and stability of heterobuckybowls: theoretical design of synthetic strategies towards heterosumanenes, UD Priyakumar, GN Sastry,J. Mol. Graphics Model. 2001, 19, 266-269.
          • 6. Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study, UD Priyakumar, TC Dinadayalane, GN Sastry,Chem. Phys. Lett. 2001, 336, 343-348.
          • 5. Theory provides a clue to accomplish the synthesis of sumanene, C21H12, the prototypical C3v-buckybowl, UD Priyakumar, GN Sastry,Tetrahedron Lett. 2001, 42, 1379-1381.
          • 4. The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study, GN Sastry, UD Priyakumar, J. Chem. Soc., Perkin Trans. 2 2001, 30-40.
          • 3. Effect of substitution on the curvature and bowl-to-bowl inversion barrier of bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X= B−, N+, P+ and Si), GN Sastry, HSP Rao, P Bednarek, UD Priyakumar,Chem. Commun. 2000, 843-844.
          • 2. Structure, stability and reactivity parameters of (CH)8 isomers and their cation and anion radical counterparts : A theoretical study, UD Priyakumar, GN Sastry, Ind J. Chem. A 2000, 32, 92-99.
          • 1. Structures, Energetics, Relative Stabilities, and Out-of-Plane Distortivities of Skeletally Disubstituted Benzenes, (CH) 4X2 (X= N, P, C-, Si-, O+, and S+): An ab Initio and DFT study, UD Priyakumar, GN Sastry, J. Am. Chem. Soc. 2000, 122, 11173-11181.

Responsibilities

  • Academic Head, IHub-Data, Technology Innovation Hub at IIITH under the National mission for Interdisciplinary Cyber Physical Systems (2020 – )
  • Head, INtegrating AI (INAI), an applied AI initiative in Healthcare & Mobility
  • Head, Center for Computational Natural Sciences and Bioinformatics (2013 – now)
  • Coordinator, Sponsored Research Cell (2019 – now)
  • Faculty-in-charge, High performance computing facility @ IIIT-H (2012 – now)
  • Chair, Distinguished lectures committee