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Journal of Chemical Information and Modeling|August 10, 2021
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural NetworksRishal Aggarwal, Akash Gupta, Vineeth Chelur, et al.Physical Chemistry Chemical Physics : PCCP|November 18, 2020
Deep learning enabled inorganic material generatorYashaswi Pathak, Karandeep Singh Juneja, Girish Varma, et al.The Journal of Physical Chemistry. B|February 11, 2015
Dispersion interactions between urea and nucleobases contribute to the destabilization of RNA by urea in aqueous solutionKoushik Kasavajhala, Swetha Bikkina, Indrajit Patil, et al.Physical Chemistry Chemical Physics : PCCP|September 16, 2025
Leveraging high-spin DFT features for prediction of spin state gaps in 3d transition metal complexesAnuj Kumar Ray, Sandeep Nagar, Girish Varma, et al.Journal of Computational Chemistry|May 3, 2024
Deep reinforcement learning in chemistry: A reviewBhuvanesh Sridharan, Animesh Sinha, Jai Bardhan, et al.Chemical Science|October 18, 2021
MEMES: Machine learning framework for Enhanced MolEcular ScreeningSarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, et al.The Journal of Physical Chemistry. B|September 18, 2015
Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers: A Comparison with PAMAM DendrimersSubbarao Kanchi, Gorle Suresh, U Deva Priyakumar, et al.Nucleic Acids Research|August 31, 2015
Sumoylation of Sir2 differentially regulates transcriptional silencing in yeastAbdul Hannan, Neethu Maria Abraham, Siddharth Goyal, et al.Journal of Molecular Modeling|January 13, 2012
Inter- versus intra-molecular cyclization of tripeptides containing tetrahydrofuran amino acids: a density functional theory study on kinetic controlN V Suresh Kumar, U Deva Priyakumar, Harjinder Singh, et al.Microbial Pathogenesis|August 1, 2021
Host metabolic reprogramming in response to SARS-CoV-2 infection: A systems biology approachS T R Moolamalla, Rami Balasubramanian, Ruchi Chauhan, et al.Pageof 11