V. Kairys

发表

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

Ieva Karpavičienė, Giedre Valiuliene, Vytautas Raškevičius, 2015, European journal of medicinal chemistry.

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

J. L. Santos, A. Nouri, V. Kairys, 2012, Journal of Materials Science: Materials in Medicine.

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

Visvaldas Kairys, Jan H. Jensen, J. Jensen, 1999 .

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

Jan H. Jensen, Visvaldas Kairys, J. H. Jensen, 2001 .

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

Mark S. Gordon, Visvaldas Kairys, Pradipta Bandyopadhyay, 2001 .

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

S. Gražulis, Lina Baranauskienė, V. Kairys, 2012, European journal of medicinal chemistry.

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

Sergio Bordel, Visvaldas Kairys, S. Bordel, 2018, PloS one.

Binding affinity in drug design: experimental and computational techniques

Lina Baranauskienė, V. Kairys, D. Matulis, 2019, Expert opinion on drug discovery.

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

J. Head, V. Kairys, 1997 .

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

J. Head, V. Kairys, Yu Shi, 1999 .

Mycobacterium tuberculosisβ-Carbonic Anhydrases: Novel Targets for Developing Antituberculosis Drugs

C. Supuran, V. Kairys, M. Parikka, 2019, International journal of molecular sciences.

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

V. Kairys, Ru̅ta Gruškienė, I. Matijošytė, 2015 .

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

M. Gilson, V. Kairys, B. Luy, 2004, European journal of biochemistry.

In Silico Modeling of Inhibitor Binding to Carbonic Anhydrases

Vytautas Raškevičius, V. Kairys, D. Matulis, 2019, Carbonic Anhydrase as Drug Target.

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

V. Kairys, V. Lather, M. Fernandes, 2009, Chemical biology & drug design.

Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases

S. Gražulis, V. Kairys, D. Matulis, 2022, Pharmaceuticals.

Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.

A. Kazaks, K. Tārs, S. Gražulis, 2020, Biophysical journal.

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

V. Kairys, D. Matulis, E. Čapkauskaitė, 2017, Bioorganic & medicinal chemistry.

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

S. Gražulis, V. Kairys, D. Matulis, 2014, PloS one.

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

Vytautas Raškevičius, V. Kairys, V. A. Skeberdis, 2018, Bioscience reports.

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

Č. Venclovas, O. Christiansen, R. Steffensen, 2012, Molecular human reproduction.

Hydrophobic effect: Thermodynamics of cationic & anionic surfactant interaction and laws of additivity in the structure-based drug design

V. Kairys, D. Matulis, P. Norvaisas, 2012 .

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

Lina Baranauskienė, V. Kairys, D. Matulis, 2014, BioMed research international.

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

V. Kairys, V. Daujotis, 1997 .

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

V. Kairys, M. Pinto, Q. Cass, 2012, Journal of chromatography. A.

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

Michael K. Gilson, Hong Cao, Bruce Tidor, 2010, Journal of Virology.

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

A. Brukštus, V. Kairys, I. Čikotienė, 2009 .

Comparing Ligand Interactions with Multiple Receptors via Serial Docking

Michael K. Gilson, Miguel X. Fernandes, Visvaldas Kairys, 2004, J. Chem. Inf. Model..

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

Saulius Gražulis, Andrius Merkys, Antanas Vaitkus, 2016, Journal of applied crystallography.

Solution structure and functional ligand screening of HI0719, a highly conserved protein from bacteria to humans in the YjgF/YER057c/UK114 family.

M. Gilson, J. Orban, E. Eisenstein, 2003, Biochemistry.

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

Č. Venclovas, O. Christiansen, R. Steffensen, 2012 .

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

V. Kairys, D. Matulis, S. Parkkila, 2017, Drug and chemical toxicology.

Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases

S. Gražulis, V. Kairys, D. Matulis, 2021, European Biophysics Journal.

SitCon: Binding Site Residue Conservation Visualization and Protein Sequence-to-Function Tool

Visvaldas Kairys, Miguel X. Fernandes, V. Kairys, 2007 .

Enhanced nucleosome assembly at CpG sites containing an extended 5-methylcytosine analogue

S. Klimašauskas, V. Kairys, Markus Meier, 2022, Nucleic acids research.

Recent Developments in Medicinal Chemistry of Allosteric Activators of Human Glucokinase for Type 2 Diabetes Mellitus Therapeutics.

V. Kairys, Sukhbir Singh, A. S. Grewal, 2020, Current pharmaceutical design.

The hydrolysis of indoxyl acetate: A versatile reaction to assay carbonic anhydrase activity by high-throughput screening.

V. Kairys, I. Matijošytė, Mantas Baliukynas, 2020, Enzyme and microbial technology.

Conformational analysis of processivity clamps in solution demonstrates that tertiary structure does not correlate with protein dynamics.

Č. Venclovas, V. Kairys, P. Beuning, 2014, Structure.

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

B. Tidor, M. Gilson, C. Schiffer, 2014 .

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

J. Head, V. Kairys, 1998 .

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

J. Head, V. Kairys, 1999 .

Toward the Design of Mutation‐Resistant Enzyme Inhibitors: Further Evaluation of the Substrate Envelope Hypothesis

Viney Lather, Michael K Gilson, Visvaldas Kairys, 2009, Chemical biology & drug design.

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

V. Kairys, M. Castanho, Carla S. Alves, 2012, Biopolymers.

Enhanced docking with the mining minima optimizer: Acceleration and side‐chain flexibility

Michael K. Gilson, Visvaldas Kairys, M. Gilson, 2002, J. Comput. Chem..

Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.

J. Ladbury, S. Gražulis, Lina Baranauskienė, 2014, Journal of medicinal chemistry.

Design of Mutation‐resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis

Hong Cao, Bruce Tidor, Michael K Gilson, 2007, Chemical biology & drug design.

Geometry Optimization of Charged Molecules in an External Electric Field Applied to F-·H2O and I-·H2O

J. Head, V. Kairys, 1998 .

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

Michael K. Gilson, Miguel X. Fernandes, Visvaldas Kairys, 2006, J. Chem. Inf. Model..

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

Kliment Olechnovič, Česlovas Venclovas, Visvaldas Kairys, 2019, Proteins.

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

V. Kairys, D. Matulis, S. Parkkila, 2019, Scientific Reports.

HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.

Hong Cao, Bruce Tidor, Michael K Gilson, 2008, Journal of the American Chemical Society.

Evaluation of the substrate envelope hypothesis for inhibitors of HIV‐1 protease

Michael K Gilson, Visvaldas Kairys, Miguel X Fernandes, 2007, Proteins.

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

V. Kairys, M.K. Gilson, Miguel Xavier Fernandes, 2006, TheScientificWorldJournal.

Biphenyl substituted lysine derivatives as recognition elements for the matrix metalloproteinases MMP-2 and MMP-9.

V. Kairys, D. Matulis, A. Kirchhain, 2021, Bioorganic chemistry.

4H-[1,3,5,2]Oxadiazaphospholo[3,4-a][1,5]benzodiazepin-1-amine-1-oxides: Synthesis and Computational Studies

V. Kairys, K. Krikštopaitis, Ž. Anusevičius, 2023, ECSOC 2023.

Biochemical and cellular insights into the Baz2B protein, a non-catalytic subunit of the chromatin remodeling complex

V. Kairys, G. Lukinavičius, Laura Manelytė, 2023, Nucleic acids research.

Understanding the activity of glucose oxidase after exposure to organic solvents.

V. Kairys, G. Bagdžiu̅nas, Vygailė Dudkaitė, 2023, Journal of materials chemistry. B.

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

C. Supuran, D. Vullo, A. Zvirbliene, 2014, Journal of enzyme inhibition and medicinal chemistry.

Recent advances in computational and experimental protein-ligand affinity determination techniques

V. Kairys, D. Matulis, V. Petrauskas, 2024, Expert opinion on drug discovery.

Comprehensive analysis of resorcinyl-imidazole Hsp90 inhibitor design

A. Brukštus, V. Kairys, D. Matulis, 2024, European Journal of Medicinal Chemistry.