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Journal of Chemical Information and Modeling|February 6, 2021
Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural NetworksYashaswi Pathak, Sarvesh Mehta, U Deva PriyakumarThe Journal of Physical Chemistry. B|November 20, 2010
Molecular simulations on the thermal stabilization of DNA by hyperthermophilic chromatin protein Sac7d, and associated conformational transitionsU Deva Priyakumar, G Harika, G SureshThe Journal of Organic Chemistry|June 8, 2012
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 studyV Prathyusha, S Ramakrishna, U Deva PriyakumarThe Journal of Physical Chemistry. B|July 20, 2021
Ion Selectivity and Permeation Mechanism in a Cyclodextrin-Based ChannelPratyusha Musunuru, Siladitya Padhi, U Deva PriyakumarChemical Communications (Cambridge, England)|April 13, 2022
Modern machine learning for tackling inverse problems in chemistry: molecular design to realizationBhuvanesh Sridharan, Manan Goel, U Deva PriyakumarBiophysical Reviews|February 19, 2020
Urea-aromatic interactions in biologyShampa Raghunathan, Tanashree Jaganade, U Deva PriyakumarJournal of Computational Chemistry|December 18, 2019
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small MoleculesSiddhartha Laghuvarapu, Yashaswi Pathak, U Deva PriyakumarBiochemistry|February 3, 2005
Conformational determinants of tandem GU mismatches in RNA: insights from molecular dynamics simulations and quantum mechanical calculationsYongping Pan, U Deva Priyakumar, Alexander D MacKerellDrug Discovery Today|March 18, 2022
Structure-based drug repurposing: Traditional and advanced AI/ML-aided methodsChinmayee Choudhury, N Arul Murugan, U Deva PriyakumarMolecular Informatics|August 6, 2016
Structural and Functional Diversities of the Hexadecahydro-1H-cyclopenta[a]phenanthrene Framework, a Ubiquitous Scaffold in Steroidal HormonesChinmayee Choudhury, U Deva Priyakumar, G Narahari SastryPageof 27