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An 'open' structure of the RecOR complex supports ssDNA binding within the core of the complexThe N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activityStructural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana.Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant.Novel huprine derivatives with inhibitory activity toward β-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates.Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations.Structure and dynamics of the membrane attaching nitric oxide transporter nitrophorin 7.Nitric oxide reactivity with globins as investigated through computer simulation.Structural determinants of the multifunctional profile of dual binding site acetylcholinesterase inhibitors as anti-Alzheimer agents.Identification and Characterization of a Secondary Sodium-Binding Site and the Main Selectivity Determinants in the Human Concentrative Nucleoside Transporter 3.Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways.Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease.Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE.Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N.MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: role of the CD loop and pre-A motif in electron cycling.Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis.Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates.Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar.A new quinoxaline-containing peptide induces apoptosis in cancer cells by autophagy modulation.Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation.Huprine-tacrine heterodimers as anti-amyloidogenic compounds of potential interest against Alzheimer's and prion diseases.Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis.Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2.Histidine E7 Dynamics Modulates Ligand Exchange between Distal Pocket and Solvent in AHb1 fromArabidopsis thalianaOxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transportNovel 11β-HSD1 inhibitors: C-1 versus C-2 substitution and effect of the introduction of an oxygen atom in the adamantane scaffoldSearching for novel applications of the benzohomoadamantane scaffold in medicinal chemistry: Synthesis of novel 11β-HSD1 inhibitorsEvidence for a new binding mode to GSK-3: allosteric regulation by the marine compound palinurin.Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-NChemical Reactivity in the Ground and the Excited StateContinuum solvation models: Dissecting the free energy of solvationImpaired Transport of Nucleotides in a Mitochondrial Carrier Explains Severe Human Genetic DiseasesHigh pressure reveals structural determinants for globin hexacoordination: Neuroglobin and myoglobin casesMechanism of Product Release in NO Detoxification fromMycobacterium tuberculosisTruncated Hemoglobin NDerivation of Distributed Models of Atomic Polarizability for Molecular SimulationsEssential Dynamics: A Tool for Efficient Trajectory Compression and ManagementMST Continuum Study of the Hydration Free Energies of Monovalent Ionic SpeciesMST study of group contributions for alkane derivatives: effect of the charge normalizationModulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers
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