U. Deva Priyakumar

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G. Narahari SastryIndian Institute of Technology HyderabadAdresse e-mail validée de neist.res.in
Alexander MacKerellGrollman Glick Professor of Pharmaceutical Sciences, University of Maryland, BaltimoreAdresse e-mail validée de rx.umaryland.edu
Siladitya PadhiScientist, TCS Innovation Labs, HyderabadAdresse e-mail validée de research.iiit.ac.in
Shampa RaghunathanAssistant Professor, Mahindra University, Hyderabad, IndiaAdresse e-mail validée de mahindrauniversity.edu.in
Yashaswi PathakUndergraduate Researcher, IIIT HyderabadAdresse e-mail validée de research.iiit.ac.in
Suresh Gorle, PhDSenior Scientist at PharmCADD, Busan, South KoreaAdresse e-mail validée de pharmcadd.com
Siddhartha LaghuvarapuUniversity of Illinois at Urbana ChampaignAdresse e-mail validée de illinois.edu
Sarvesh MehtaInternational Institute of Information Technology HyderabadAdresse e-mail validée de research.iiit.ac.in
Rishal AggarwalUniversity of PittsburghAdresse e-mail validée de pitt.edu
Vinod P.K.Associate Professor, CCNSB, IIIT HyderabadAdresse e-mail validée de iiit.ac.in
Prathyusha. VAssistant Professor, Sri Sathya Sai Institute of Higher LearningAdresse e-mail validée de sssihl.edu.in
C. V. JawaharCVIT, IIIT Hyderabad, IndiaAdresse e-mail validée de iiit.ac.in
Tandabany DinadayalaneProfessor of Chemistry, Clark Atlanta UniversityAdresse e-mail validée de icnanotox.org
Tanashree JaganadeData Scientist at Corteva AgrisciencesAdresse e-mail validée de research.iiit.ac.in
Dr. Chinmayee ChoudhuryFaculty (Contractual), IISER, Mohali, IndiaAdresse e-mail validée de iisermohali.ac.in
Akshaya KarthikeyanResearch Assistant, IIIT HyderabadAdresse e-mail validée de research.iiit.ac.in
Aditya ChattopadhyayJohns Hopkins UniversityAdresse e-mail validée de jh.edu
Sandhya RaiResearcher at Shell Technology Center, BengaluruAdresse e-mail validée de shell.com
Vadapalli ChandrasekharDepartment of Chemistry, Indian Institute of Technology, KanpurAdresse e-mail validée de iitk.ac.in
paul shapiroUniversity of MarylandAdresse e-mail validée de rx.umaryland.edu

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U. Deva Priyakumar

Professor, IIIT Hyderabad

Adresse e-mail validée de iiit.ac.in - Page d'accueil

Computational Chemistry Drug Design Machine Learning for Chemistry AI for Healthcare


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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 Journal of computational chemistry 32 (9), 1929-1943, 2011	432	2011
MolGPT: Molecular Generation Using a Transformer-Decoder Model V Bagal, R Aggarwal, PK Vinod, UD Priyakumar Journal of Chemical Information and Modeling, 2022	347	2022
Mmbert: Multimodal bert pretraining for improved medical vqa Y Khare, V Bagal, M Mathew, A Devi, UD Priyakumar, CV Jawahar 2021 IEEE 18th International Symposium on Biomedical Imaging (ISBI), 1033-1036, 2021	140	2021
Machine learning based clinical decision support system for early COVID-19 mortality prediction A Karthikeyan, A Garg, PK Vinod, UD Priyakumar Frontiers in public health 9, 626697, 2021	137	2021
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 60 (13), 3037-3043, 2004	118	2004
Computational approaches for investigating base flipping in oligonucleotides UD Priyakumar, AD MacKerell Chemical reviews 106 (2), 489-505, 2006	112	2006
Deeppocket: ligand binding site detection and segmentation using 3d convolutional neural networks R Aggarwal, A Gupta, V Chelur, CV Jawahar, UD Priyakumar Journal of Chemical Information and Modeling, 2022	111	2022
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 The Journal of Physical Chemistry A 108 (51), 11433-11448, 2004	101	2004
Cation-π interactions of curved polycyclic systems: M+ (M= Li and Na) ion complexation with buckybowls UD Priyakumar, GN Sastry Tetrahedron letters 44 (32), 6043-6046, 2003	91	2003
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 The Journal of Physical Chemistry A 105 (18), 4488-4494, 2001	89	2001
Urea destabilizes RNA by forming stacking interactions and multiple hydrogen bonds with nucleic acid bases UD Priyakumar, C Hyeon, D Thirumalai, AD MacKerell Jr Journal of the American Chemical Society 131 (49), 17759-17761, 2009	88	2009
Heterobuckybowls: A theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and … UD Priyakumar, GN Sastry The Journal of organic chemistry 66 (20), 6523-6530, 2001	85	2001
Artificial intelligence: machine learning for chemical sciences A Karthikeyan, UD Priyakumar Journal of Chemical Sciences 134, 1-20, 2022	83	2022
Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods C Choudhury, NA Murugan, UD Priyakumar Drug discovery today 27 (7), 1847-1861, 2022	80	2022
Solvent‐induced helical assembly and reversible chiroptical switching of chiral cyclic‐dipeptide‐functionalized naphthalenediimides S Manchineella, V Prathyusha, UD Priyakumar, T Govindaraju Chemistry–A European Journal 19 (49), 16615-16624, 2013	73	2013
Host metabolic reprogramming in response to SARS-CoV-2 infection: A systems biology approach STR Moolamalla, R Balasubramanian, R Chauhan, UD Priyakumar, ... Microbial pathogenesis 158, 105114, 2021	72	2021
Role of the adenine ligand on the stabilization of the secondary and tertiary interactions in the adenine riboswitch UD Priyakumar, AD MacKerell Jr Journal of Molecular Biology 396 (5), 1422-1438, 2010	69	2010
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 Journal of Chemical Theory and Computation 2 (1), 187-200, 2006	67	2006
Molecular representations for machine learning applications in chemistry S Raghunathan, UD Priyakumar International Journal of Quantum Chemistry, e26870, 2022	66	2022
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, ... BMC cancer 11, 1-12, 2011	66	2011

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