Comparison of the Molecular Dynamics and Calculated Binding Free Energies for Nine FDA-Approved HIV-1 PR Drugs Against Subtype B and C-SA HIV PR

Pentacycloundecane-diol-Based HIV-1 Protease Inhibitors: Biological Screening, 2D NMR, and Molecular Simulation Studies

(2012) Bahareh Honarparvar et al.   ChemMedChem

Hydrophobic Core Flexibility Modulates Enzyme Activity in HIV-1 Protease

(2012) Seema Mittal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural basis for drug and substrate specificity exhibited by FIV encoding a chimeric FIV/HIV protease

(2011) Ying-Chuan Lin et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease

(2011) Maya M. Makatini et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Pentacycloundecane derived hydroxy acid peptides: A new class of irreversible non-scissile ether bridged type isoster as potential HIV-1 wild type C-SA protease inhibitors

(2011) Rajshekhar Karpoormath et al.   BIOORGANIC CHEMISTRY

Synthesis and structural studies of pentacycloundecane-based HIV-1 PR inhibitors: A hybrid 2D NMR and docking/QM/MM/MD approach

(2011) Maya M. Makatini et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

(2011) Roman A. Laskowski et al.   Journal of Chemical Information and Modeling

Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations

(2010) Dabo Pan et al.   JOURNAL OF MOLECULAR MODELING

Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir

(2009) Morgan Lawrenz et al.   Journal of Chemical Theory and Computation

Nonequilibrium fluctuation-dissipation theorem of Brownian dynamics

(2008) L. Y. Chen   JOURNAL OF CHEMICAL PHYSICS

Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases

(2008) Ileana Stoica et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Active-Site Mutations in the South African Human Immunodeficiency Virus Type 1 Subtype C Protease Have a Significant Impact on Clinical Inhibitor Binding: Kinetic and Thermodynamic Study

(2008) S. Mosebi et al.   JOURNAL OF VIROLOGY

Rapid structural fluctuations of the free HIV protease flaps in solution: Relationship to crystal structures and comparison with predictions of dynamics calculations

(2002) Darón I. Freedberg et al.   PROTEIN SCIENCE