11 research outputs found
Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms
Full text linkStructural and Energetic Analyses of the Effects of the K103N Mutation of HIV-1 Reverse Transcriptase on Efavirenz Analogues
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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
No full textDiscovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures
No full textSynthesis and biological evaluation in U87MG glioma cells of (ethynylthiophene)sulfonamido-based hydroxamates as matrix metalloproteinase inhibitors
No full textEffects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate
No full text“Adapted Linear Interaction Energy”: A Structure-Based LIE Parametrization for Fast Prediction of Protein–Ligand Affinities
No full textNon-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors
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