All Stories

  1. Template‐based modeling of diverse protein interactions in CAPRI rounds 38‐45

    Article • Proteins Structure Function and Bioinformatics, November 2019, Wiley

    Visvaldas Kairys

  2. Mycobacterium tuberculosis β-Carbonic Anhydrases: Novel Targets for Developing Antituberculosis Drugs

    Article • International Journal of Molecular Sciences, October 2019, MDPI AG

    Visvaldas Kairys

  3. Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors

    Article • Scientific Reports, September 2019, Springer Science + Business Media

    Visvaldas Kairys

  4. Binding affinity in drug design: experimental and computational techniques

    Article • Expert Opinion on Drug Discovery, May 2019, Taylor & Francis

    Dr Visvaldas Kairys, Daumantas Matulis, Visvaldas Kairys

  5. In Silico Modeling of Inhibitor Binding to Carbonic Anhydrases

    Article • January 2019, Springer Science + Business Media

    Visvaldas Kairys

  6. Benzimidazole design, synthesis, and docking to build selective carbonic anhydrase VA inhibitors

    Article • Bioorganic & Medicinal Chemistry, February 2018, Elsevier

    Visvaldas Kairys

  7. Genome scale metabolic models as tools for drug design and personalized medicine

    Article • PLoS ONE, January 2018, PLOS

    Visvaldas Kairys

  8. Molecular basis for potentiation of Cx36 gap junction channel conductance by n -alcohols and general anesthetics

    Article • Bioscience Reports, January 2018, Portland Press Ltd.

    Visvaldas Kairys

  9. Acetylcholine molecular arrays enable quantum information processing

    Article • Chemical Physics Letters, September 2017, Elsevier

    Visvaldas Kairys

  10. Predicting Isoform-specific Binding Selectivities of Benzensulfonamides Using QSAR and 3D-QSAR

    Article • Current Computer - Aided Drug Design, January 2017, Bentham Science Publishers

    Visvaldas Kairys

  11. Fluorinated benzenesulfonamide anticancer inhibitors of carbonic anhydrase IX exhibit lower toxic effects on zebrafish embryonic development than ethoxzolamide

    Article • Drug and Chemical Toxicology, September 2016, Taylor & Francis

    Visvaldas Kairys

  12. Spintronic characteristics of self-assembled neurotransmitter acetylcholine molecular complexes enable quantum information processing in neural networks and brain

    Article • Chemical Physics Letters, September 2016, Elsevier

    Visvaldas Kairys

  13. COD::CIF::Parser: an error-correcting CIF parser for the Perl language

    Article • Journal of Applied Crystallography, February 2016, International Union of Crystallography

    Visvaldas Kairys

  14. CLEA-Based Immobilization of Methylotropic Yeast Alcohol Oxidase: Influence on Storage Stability and Reaction Efficiency

    Article • Organic Process Research & Development, December 2015, American Chemical Society (ACS)

    Visvaldas Kairys

  15. Comparing several methods in predicting of binding affinity of ligands to carbonic anhydrase

    Article • Current Computer - Aided Drug Design, November 2015, Bentham Science Publishers

    Dr Visvaldas Kairys, Visvaldas Kairys

  16. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines

    Article • European Journal of Medicinal Chemistry, June 2015, Elsevier

    Visvaldas Kairys

  17. Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII

    Article • PLoS ONE, December 2014, PLOS

    Visvaldas Kairys

  18. Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX

    Article • Journal of Medicinal Chemistry, November 2014, American Chemical Society (ACS)

    Visvaldas Kairys

  19. Conformational Analysis of Processivity Clamps in Solution Demonstrates that Tertiary Structure Does Not Correlate with Protein Dynamics

    Article • Structure, April 2014, Elsevier

    Visvaldas Kairys

  20. Monoclonal antibodies raised against 167–180 aa sequence of human carbonic anhydrase XII inhibit its enzymatic activity

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, January 2014, Taylor & Francis

    Visvaldas Kairys

  21. Saccharin Sulfonamides as Inhibitors of Carbonic Anhydrases I, II, VII, XII, and XIII

    Article • BioMed Research International, January 2014, Hindawi Publishing Corporation

    Visvaldas Kairys

  22. Design, Synthesis, Binding, Crystallography, and Docking of [(2-Pyrimidinylthio)Acetyl]Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases

    Article • Biophysical Journal, January 2013, Elsevier

    Visvaldas Kairys

  23. Insight into the role of N,N-dimethylaminoethyl methacrylate (DMAEMA) conjugation onto poly(ethylenimine): cell viability and gene transfection studies

    Article • Journal of Materials Science Materials in Medicine, September 2012, Springer Science + Business Media

    Dr. João Rodrigues, Visvaldas Kairys

  24. ChemInform Abstract: Design of [(2-Pyrimidinylthio)acetyl]benzenesulfonamides as Inhibitors of Human Carbonic Anhydrase.

    Article • ChemInform, August 2012, Wiley

    Visvaldas Kairys

  25. Enantioseparation and chiral recognition mechanism of new chiral derivatives of xanthones on macrocyclic antibiotic stationary phases

    Article • Journal of Chromatography A, June 2012, Elsevier

    Visvaldas Kairys

  26. Structural and functional analysis of rare missense mutations in human chorionic gonadotrophin  -subunit

    Article • Molecular Human Reproduction, May 2012, Oxford University Press (OUP)

    Visvaldas Kairys

  27. Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases

    Article • European Journal of Medicinal Chemistry, May 2012, Elsevier

    Visvaldas Kairys

  28. Interaction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by brownian dynamics simulations on a coarse-grained model

    Article • Biopolymers, January 2012, Wiley

    Visvaldas Kairys, Miguel Castanho

  29. Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance

    Article • Journal of Virology, March 2010, ASM Journals

    Visvaldas Kairys

  30. Toward the Design of Mutation-Resistant Enzyme Inhibitors: Further Evaluation of the Substrate Envelope Hypothesis

    Article • Chemical Biology & Drug Design, September 2009, Wiley

    Visvaldas Kairys

  31. Study on the cyclization of 6-arylethynylpyrimidine-5-carbaldehydes with tert-butylamine: microwave versus thermal preparation of pyrido[4,3-d]pyrimidines

    Article • Tetrahedron, July 2009, Elsevier

    Visvaldas Kairys

  32. Quantitative Structure-Activity Relationship Models with Receptor-Dependent Descriptors for Predicting Peroxisome Proliferator-Activated Receptor Activities of Thiazolidinedione and Oxazolidinedione Derivatives

    Article • Chemical Biology & Drug Design, April 2009, Wiley

    Visvaldas Kairys

  33. HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

    Article • Journal of the American Chemical Society, May 2008, American Chemical Society (ACS)

    Visvaldas Kairys

  34. Erratum

    Article • Chemical Biology & Drug Design, June 2007, Wiley

    Visvaldas Kairys

  35. Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease

    Article • Proteins Structure Function and Bioinformatics, May 2007, Wiley

    Visvaldas Kairys

  36. Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis

    Article • Chemical Biology & Drug Design, May 2007, Wiley

    Visvaldas Kairys

  37. SitCon: Binding site residue conservation visualization and protein sequence-to-function tool

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Visvaldas Kairys

  38. Using Protein Homology Models for Structure-Based Studies: Approaches to Model Refinement

    Article • The Scientific World JOURNAL, January 2006, Hindawi Publishing Corporation

    Visvaldas Kairys

  39. Screening Drug-Like Compounds by Docking to Homology Models:  A Systematic Study

    Article • Journal of Chemical Information and Computer Sciences, January 2006, American Chemical Society (ACS)

    Visvaldas Kairys

  40. Comparing Ligand Interactions with Multiple Receptors via Serial Docking

    Article • Journal of Chemical Information and Computer Sciences, November 2004, American Chemical Society (ACS)

    Visvaldas Kairys

  41. Structural model for an AxxxG-mediated dimer of surfactant-associated protein C

    Article • European Journal of Biochemistry, May 2004, Wiley

    Visvaldas Kairys

  42. Solution Structure and Functional Ligand Screening of HI0719, a Highly Conserved Protein from Bacteria to Humans in the YjgF/YER057c/UK114 Family † , ‡

    Article • Biochemistry, January 2003, American Chemical Society (ACS)

    Visvaldas Kairys

  43. Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility

    Article • Journal of Computational Chemistry, October 2002, Wiley

    Visvaldas Kairys

  44. Accurate Intraprotein Electrostatics Derived from First Principles:  An Effective Fragment Potential Method Study of the Proton Affinities of Lysine 55 and Tyrosine 20 in Turkey Ovomucoid Third Domain

    Article • The Journal of Physical Chemistry A, April 2001, American Chemical Society (ACS)

    Visvaldas Kairys

  45. The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

    Article • The Journal of Physical Chemistry A, January 2001, American Chemical Society (ACS)

    Visvaldas Kairys

  46. QM/MM Boundaries Across Covalent Bonds:  A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method

    Article • The Journal of Physical Chemistry A, July 2000, American Chemical Society (ACS)

    Visvaldas Kairys

  47. Evaluation of the charge penetration energy between non-orthogonal molecular orbitals using the Spherical Gaussian Overlap approximation

    Article • Chemical Physics Letters, December 1999, Elsevier

    Visvaldas Kairys

  48. A quantum chemical cluster study of hydrated halide adsorption on the cathodic Al(111) surface

    Article • Surface Science, October 1999, Elsevier

    Visvaldas Kairys

  49. Computation of adsorbate vibrational frequencies: methyl, methylidyne and methoxy adsorbed on the Al(111) surface

    Article • Journal of Molecular Structure THEOCHEM, May 1999, Elsevier

    Visvaldas Kairys

  50. Electric field effects on the geometry and vibrations of charged molecules: the hydroxide ion case

    Article • Chemical Physics Letters, May 1998, Elsevier

    Visvaldas Kairys

  51. Geometry Optimization of Charged Molecules in an External Electric Field Applied to F - ·H 2 O and I - ·H 2 O

    Article • The Journal of Physical Chemistry A, February 1998, American Chemical Society (ACS)

    Visvaldas Kairys

  52. A theoretical investigation of adsorbate-induced surface relaxation effects using cluster models: Al on Si(111)

    Article • Surface Science, May 1997, Elsevier

    Visvaldas Kairys

  53. The mechanism of electroreduction of silver cyanide complexes in aqueous electrolytes—II. Interpretation of SERS data

    Article • Electrochimica Acta, January 1997, Elsevier

    Visvaldas Kairys