Origin of Decrease in Potency of Darunavir and Two Related Antiviral Inhibitors against HIV-2 Compared to HIV-1 Protease von Kar, Parimal, Knecht, Volker

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Investigating Phosphorylation-Induced Conformational Changes in WNK1 Kinase by Molecular Dynamics Simulations von Jonniya, Nisha Amarnath, Sk, Md Fulbabu, Kar, Parimal

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Activation-induced cytidine deaminase an antibody diversification enzyme interacts with chromatin modifier UBN1 in B-cells von Jaiswal, Ankit, Roy, Rajarshi, Tamrakar, Anubhav, Singh, Amit Kumar, Kar, Parimal, Kodgire, Prashant

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Importance of Polar Solvation and Configurational Entropy for Design of Antiretroviral Drugs Targeting HIV‑1 Protease von Kar, Parimal, Lipowsky, Reinhard, Knecht, Volker

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PRIMO: A Transferable Coarse-Grained Force Field for Proteins von Kar, Parimal, Gopal, Srinivasa Murthy, Cheng, Yi-Ming, Predeus, Alexander, Feig, Michael

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Energetic basis for drug resistance of HIV-1 protease mutants against amprenavir von Kar, Parimal, Knecht, Volker

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Investigating Conformational Dynamics of Lewis Y Oligosaccharides and Elucidating Blood Group Dependency of Cholera Using Molecular Dynamics von Roy, Rajarshi, Ghosh, Biplab, Kar, Parimal

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Predicting immune response targets in orthoflaviviruses through sequence homology and computational analysis von Are, Venkata N., Roy, Rajarshi, Dhanda, Sandeep Kumar, Neema, Sanchit, Sahu, Neha Rani, Adithya, Nitin, Tiwari, Ritudhwaj, Kar, Parimal, Nayak, Debasis

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Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM von Fulbabu, Md, Jonniya, Nisha Amarnath, Roy, Rajarshi, Poddar, Sayan, Kar, Parimal

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Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1 von Sk, Md Fulbabu, Jonniya, Nisha Amarnath, Roy, Rajarshi, Kar, Parimal

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Computational biophysical characterization of the effect of gatekeeper mutations on the binding of ponatinib to the FGFR kinase von Mahapatra, Subhasmita, Kar, Parimal

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Transferring the PRIMO Coarse-Grained Force Field to the Membrane Environment: Simulations of Membrane Proteins and Helix–Helix Association von Kar, Parimal, Gopal, Srinivasa Murthy, Cheng, Yi-Ming, Panahi, Afra, Feig, Michael

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Comparative Structural Dynamics of Isoforms of Helicobacter pylori Adhesin BabA Bound to Lewis b Hexasaccharide via Multiple Replica Molecular Dynamics Simulations von Roy, Rajarshi, Jonniya, Nisha Amarnath, Sk, Md Fulbabu, Kar, Parimal

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4″-Alkyl EGCG Derivatives Induce Cytoprotective Autophagy Response by Inhibiting EGFR in Glioblastoma Cells von Singh, Satyam, Ghosh, Priya, Roy, Rajarshi, Behera, Ananyaashree, Sahadevan, Revathy, Kar, Parimal, Sadhukhan, Sushabhan, Sonawane, Avinash

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Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields von Kar, Parimal, Feig, Michael

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Anti-Hemagglutinin Antibody Derived Lead Peptides for Inhibitors of Influenza Virus Binding von Memczak, Henry, Lauster, Daniel, Kar, Parimal, Di Lella, Santiago, Volkmer, Rudolf, Knecht, Volker, Herrmann, Andreas, Ehrentreich-Förster, Eva, Bier, Frank F, Stöcklein, Walter F M

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Functional Loop Dynamics and Characterization of the Inactive State of the NS2B-NS3 Dengue Protease due to Allosteric Inhibitor Binding von Jonniya, Nisha Amarnath, Kar, Parimal

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Ethyl Pyruvate as a Potential Defense Intervention against Cytokine Storm in COVID-19? von Tanwar, Omprakash, Soni, Aastha, Prajapat, Pawan, Shivhare, Tanu, Pandey, Pooja, Samaiya, Puneet Kumar, Pandey, Sharad Prakash, Kar, Parimal

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Effect of Sulfation on the Conformational Dynamics of Dermatan Sulfate Glycosaminoglycan: A Gaussian Accelerated Molecular Dynamics Study von Roy, Rajarshi, Jonniya, Nisha Amarnath, Kar, Parimal

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Recent advances in transferable coarse-grained modeling of proteins von Kar, Parimal, Feig, Michael

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