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Journal of Molecular Graphics & Modelling|July 28, 2019
Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysisKonda Reddy Karnati, Yixuan WangFrontiers in Bioinformatics|January 28, 2026
Recent trends in machine learning and deep learning-based prediction of G-protein coupled receptor-ligand binding affinitiesJoshua Stephenson, Konda Reddy KarnatiPhysical Chemistry Chemical Physics : PCCP|March 23, 2018
Understanding the co-loading and releasing of doxorubicin and paclitaxel using chitosan functionalized single-walled carbon nanotubes by molecular dynamics simulationsKonda Reddy Karnati, Yixuan WangRSC Advances|May 2, 2022
Exploring the binding mode and thermodynamics of inverse agonists against estrogen-related receptor alphaKonda Reddy Karnati, Yixuan Wang, Yongli DuJournal of Chemical Information and Modeling|November 29, 2021
Mechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals Hotspot ResiduesParthiban Marimuthu, Suresh Gorle, Konda Reddy KarnatiPageof 1