MD Simulation of Protein-Ligand Interaction: Formation and Dissociation of an Insulin-Phenol Complex

2003/03/01 by Wolfgang Swegat, Jürgen Schlitter, Peter Krüger +1 · 13 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Medicine · Physics and Astronomy · #Biochemistry #Chemistry #Computational chemistry #Crystallography #Dissociation (chemistry) #Gene Regulatory Network Analysis #Insulin #Internal medicine #Ligand (biochemistry) #Medicine #Molecular dynamics #Organic chemistry #Phenol #Physical chemistry #Protein Structure and Dynamics #Receptor #stochastic dynamics and bifurcation

paper · pdf · doi:10.1016/s0006-3495(03)74962-5

openalex publication_date 2003/03/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Cited by

• Three dimensional model of severe acute respiratory syndrome coronavirus helicase ATPase catalytic domain and molecular design of severe acute respiratory syndrome coronavirus helicase inhibitors. [europepmc]
• Theoretical and computational studies of peptides and receptors of the insulin family. [europepmc]
• SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding. [europepmc]
• Mechanisms for Benzene Dissociation through the Excited State of T4 Lysozyme L99A Mutant. [europepmc]
• Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19. [europepmc]
• Structure-Based Virtual Screening and Biochemical Validation to Discover a Potential Inhibitor of the SARS-CoV-2 Main Protease. [europepmc]
• Aqueous ionic liquids redistribute local enzyme stability via long-range perturbation pathways. [europepmc]
• Kinetics of Phenol Escape from the Insulin R 6 Hexamer. [europepmc]
• Progress in Simulation Studies of Insulin Structure and Function. [europepmc]
• The Role of Conformational Dynamics and Allostery in the Control of Distinct Efficacies of Agonists to the Glucocorticoid Receptor. [europepmc]
• Inhibiting Leishmania donovani Sterol Methyltransferase to Identify Lead Compounds Using Molecular Modelling. [europepmc]
• In Silico Analysis of the Effect of Hydrastis canadensis on Controlling Breast Cancer. [europepmc]
• Small-Molecule Inhibitors of TIPE3 Protein Identified through Deep Learning Suppress Cancer Cell Growth In Vitro. [europepmc]