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Design of mutation-resistant HIV protease inhibitors with the substrate envelope hypothesisHIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant VariantsEvaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug ResistanceDesign of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrasesDiscovery and characterization of novel selective inhibitors of carbonic anhydrase IXIntrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIIISaccharin sulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.COD::CIF::Parser: an error-correcting CIF parser for the Perl language.Structural and functional analysis of rare missense mutations in human chorionic gonadotrophin β-subunit.Conformational analysis of processivity clamps in solution demonstrates that tertiary structure does not correlate with protein dynamics.Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines.Screening drug-like compounds by docking to homology models: a systematic study.Comparison of Performance of Docking, LIE, Metadynamics and QSAR in Predicting Binding Affinity of Benzenesulfonamides.Enhanced docking with the mining minima optimizer: acceleration and side-chain flexibility.Structural model for an AxxxG-mediated dimer of surfactant-associated protein C.Quantitative structure-activity relationship models with receptor-dependent descriptors for predicting peroxisome proliferator-activated receptor activities of thiazolidinedione and oxazolidinedione derivatives.Genome scale metabolic models as tools for drug design and personalized medicine.Molecular basis for potentiation of Cx36 gap junction channel conductance by n-alcohols and general anesthetics.Benzimidazole design, synthesis, and docking to build selective carbonic anhydrase VA inhibitors.Insight into the role of N,N-dimethylaminoethyl methacrylate (DMAEMA) conjugation onto poly(ethylenimine): cell viability and gene transfection studies.Predicting Isoform-specific Binding Selectivities of Benzensulfonamides Using QSAR and 3D-QSAR.Fluorinated benzenesulfonamide anticancer inhibitors of carbonic anhydrase IX exhibit lower toxic effects on zebrafish embryonic development than ethoxzolamide.Comparing ligand interactions with multiple receptors via serial docking.Monoclonal antibodies raised against 167-180 aa sequence of human carbonic anhydrase XII inhibit its enzymatic activity.Using protein homology models for structure-based studies: approaches to model refinement.Enantioseparation and chiral recognition mechanism of new chiral derivatives of xanthones on macrocyclic antibiotic stationary phasesEvaluation of the substrate envelope hypothesis for inhibitors of HIV-1 proteaseInteraction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by Brownian dynamics simulations on a coarse-grained modelMycobacterium tuberculosis β-Carbonic Anhydrases: Novel Targets for Developing Antituberculosis DrugsTemplate-based modeling of diverse protein interactions in CAPRI rounds 38-45Binding affinity in drug design: experimental and computational techniquesEngineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors
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wetenschapper
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հետազոտող
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Visvaldas Kairys
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Visvaldas Kairys
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Visvaldas Kairys
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Visvaldas Kairys
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Visvaldas Kairys
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Visvaldas Kairys
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Visvaldas Kairys
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P106
P31
P496
0000-0002-5427-0175