Selected Publications


Science and art belong to the whole world, and before them vanish the barriers of nationality.

Goethe


BOOK CHAPTERS

A.V. Gubskaya
Quantum-Chemical Descriptors in QSAR Modeling: Achievements, Trends and Perspectives.
In Quantum Biochemistry: Electronic Structure and Biological Activity., Editor: C.F. Matta, 2010, Wiley-VCH, Weinheim, 880p. PDF

A.V. Gubskaya and P.G. Kusalik

A mean-field approach for the determination of the polarizabilities for the water molecule in liquid state. In Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters.., Editor: G. Maroulis, 2006, Amsterdam: IOS Press Inc., 536 p. PDF

PEER-REVIEWED ARTICLES

A.V. Gubskaya, I. J. Khan, L.M. Valenzuela, Y.V. Lisnyak, J. Kohn
Investigating the Release of a Hydrophobic Peptide from Matrices of Biodegradable Polymers: An Integrated Method Approach. Polymer, 2013, 54, pp. 3806-3820.

A.V. Gubskaya, T.O. Bonates, P.L. Hammer, V. Kholodovych, R. Langer, J. Kohn 
Logical Analysis of Data in Structure-Property Investigation of Polymeric Gene Delivery. Macromol. Theor. Simul., 2011, 20, pp.275-285.

C.F. Matta, L. Massa, A.V. Gubskaya, and E. Knoll
Can you Take the Logarithm or the Sine of a Dimension or a Unit? Dimensional Analysis Involving Transcendental Functions. J. Chem. Educ., 2011, 88, pp. 67-70.

V. Kholodovych, A.V. Gubskaya, M. Bohrer, N. Harris, D. Knight, J. Kohn, W.J. Welsh
Prediction of Biological Response for Large Combinatorial Libraries of Biodegradable Polymers:
Polymethacrylates as a Test Case. Polymer, 2008, 49, pp. 2435-2439.

A.V. Gubskaya, V. Kholodovych, D. Knight, J. Kohn, W.J. Welsh
Prediction of Fibrinogen Adsorption for Biodegradable Polymers: Integration of Molecular Dynamics and Surrogate Modeling. Polymer, 2007, 48, pp. 5788-5801.

Yu. V. Lisnyak, A.V. Martinov, V.N. Baumer, O.V. Shishkin, A.V. Gubskaya

Crystal and Molecular Structure of
-Cyclodextrin Inclusion Complex with Succinic Acid. J. Inclusion. Phenom. Macrocyclic Chem., 2007, 58, pp. 367-375.

A.V. Gubskaya and P.G. Kusalik

Molecular dynamics simulation study of ethylene glycole, ethylenediamine and 2–aminoethanol. 2. Structure in aqueous solutions. J. Phys. Chem., 2004, 108(35), pp. 7165-7176.

A.V. Gubskaya and P.G. Kusalik

Molecular dynamics simulation study of ethylene glycole, ethylenediamine and 2–aminoethanol. 1. The local structure in pure liquids. J. Phys. Chem., 2004, 108(35), pp. 7151-7164.

Yu.V. Lisnyak, M.V. Kosevich, A.V. Gubskaya

Conformational possibilities of a glycerol molecule. Bulletin of Kharkov State University, 2004, N637, Issue 1-2 (14), pp.5-15 (in Russian).

A.V. Gubskaya and P.G. Kusalik

Mean-field method in determination of the molecular polarizabilities for the water molecule in liquid state. JCMSE  (Journal of Computational Methods in Sciences and Engineering)  2004, 4(4) pp. 641-664.

A.V. Gubskaya and P.G. Kusalik

The total molecular dipole moment for liquid water. J. Chem. Phys., 2002, 117(11), pp. 5290-5302.

A.V. Gubskaya and P.G. Kusalik

The multipole polarizabilities and hyperpolarizabilities of the water in liquid state: ab initio study. Mol. Phys., 2001, 90, pp.1107-1120.

A.V. Gubskaya, S.A. Aksyonov, A.N. Kalinkevich, Yu.V. Lisnyak, V.P. Chuev, V.D. Chivanov
 
252Cf Plasma Desorption Mass Spectrometric Study of the Inclusion Complexes of Cyclodextrines with Coumarines. Rapid Communications in Mass Spectrometry, 1997, 11, pp.1874-1878.

A.V. Gubskaya, K.A. Chishko, Yu.V. Lisnyak, Yu.P. Blagoy

Effect of Cryogrinding on Physico-Chemical Properties of Drugs. II. Cortisone Acetate: Particles Sizes and Polymorphic Transition. Drug Development and Industrial Pharmacy, 1995, 21(17), pp. 1965-1974.

A.V. Gubskaya, Yu.V. Lisnyak, Yu.P. Blagoy

Effect of Cryogrinding on Physico-Chemical Properties of Drugs. I. Theophylline: Evaluation of Particles Sizes and the Degree of Crystallinity, Relation to Dissolution Parameters. Drug Development and Industrial Pharmacy, 1995, 21(17), pp. 1953-1964.

A.V. Gubskaya, O.A. Boryak, M.V. Kosevich, V.S. Shelkovsky, Yu.P. Blagoy

Sensitivity of FAB Mass Spectrometry to Various Polymorphyc Forms of Cortisone Acetate. Rapid Communications in Mass Spectrometry, 1992, 6, pp. 531-535.

A.V. Gubskaya, Yu.V. Lisnyak, V.G. Khomenko, Yu.V. Telezhenko, L.F. Sukhodub, Yu.P. Blagoy
Morphological and Structural Characteristics of Cryogrinded Cortisone Acetate. Doklady Akademii Nauk Ukrainy (Proceedings of Academy of Sciences of Ukrainian SSR), 1992, N12, pp.86-89 (in Russian).

B.I. Verkin, A.V. Gubskaya, Yu.V. Lisnyak, Yu.A. Pokhyl, V.G. Khomenko, L.F. Sukhodub

Effect of Cryogrinding on Structural Characteristics of Theophylline. Doklady Academii Nauk SSSR (Proceedings of Academy of Sciences of USSR), 1988, 301(5), pp.1128-1131 (in Russian).

V.G. Khomenko, A.V. Gubskaya, V.V. Mitkevich, Yu.V. Telezhenko, L.F. Sukhodub

Structure, Thermal Expansion of Theophylline and Theobromine Crystals and Hydrogen Bonds. Preprint ILTPE (B.I. Verkin Institute for Low Temperature Physics and Engineering, Ukrainian Academy of Science), Kharkov 1988, N 6-88, pp.1-14 (in Russian).

B.I. Verkin, A.V. Gubskaya, Yu.V. Telezhenko, L.F. Sukhodub

The Cryogrinding of Medicinal Compounds (Problems, Purposes and Perspectives). Preprint ILTPE
(B.I. Verkin Institute for Low Temperature Physics and Engineering, Ukrainian Academy of Science), Kharkov 1986, N 57-86, pp.1-33 (in Russian).

Conference Contributions


J. Kohn, A. V. Gubskaya, V. Kholodovych, W. J. Welsh, D. Knight
New Computational Model for Prediction of Protein Adsorption on the Surfaces of Biomaterials.
Accepted for presentation at the 8th World Biomaterials Congress, May 28 - June 1, Amsterdam,
The Netherlands.  

A.V. Gubskaya, T.O. Bonates, V. Kholodovych, J. Kohn, D. Knight, W.J. Welsh
Machine-Learning Models in Computer-Aided Discovery of Biodegradable Polymers. The 16th Canadian Symposium on Theoretical Chemistry, August 4-9, 2007, St. John’s, NL, Canada.  

Yu.V. Lisnyak, A.V. Martynov, A.V. Gubskaya
Molecular Modeling Study of Polyene-Sterol Membrane Channel. The 2nd Symposium on Methods and Applications of Computational Chemistry, July 2-4, 2007, Kyiv, Ukraine.

A.V. Gubskaya, V. Kholodovych, D. Knight, J. Kohn, W.J. Welsh
Computer-Aided Prediction of Bioresponse for Combinatorial Libraries of Biodegradable Polymers. The 90th Canadian Chemistry Conference and Exhibition, May 26-30, 2007, Winnipeg, MN, Canada.

L.M. Valenzuela, A. Gubskaya, J. Kohn, D. Knight
Molecular Modeling of L-Tyrosine-Derived Polyarylates: Conformational Behavior Depending on Force Field. The 8-th New Jersey Symposium, November 8-10, 2006, New Brunswick, NJ, USA.

V. Kholodovych, A. Gubskaya, D. Knight, W.J. Welsh
Computational Models for Predicting Biorelevant Properties of Polymethacrylates. The 8-th New Jersey Symposium, November 8-10, 2006, New Brunswick, NJ, USA.

A. Gubskaya, D. Knight, J. Kohn
Prediction of Fibrinogen Adsorption onto Polymer Surfaces: 3D Case Study. The 6th Canadian Computational Chemistry Conference, July 26-30, 2006, Vancouver, BC, Canada.

A. Gubskaya, D. Knight, J. Kohn
Prediction of Fibrinogen Adsorption for the Library of Biodegradable Polyarylates: Combined Computational Modeling Approach. The 89th Canadian Chemistry Conference and Exhibition, May 27-31, 2006, Halifax, NS, Canada.

L. Valenzuela, A. Gubskaya, J. Kohn, D. Knight
Molecular Modeling and Computational Study of Tyrosine-Derived Polyarylates. Society for Biomaterials Annual Meeting, April 26-29, 2006, Pittsburgh, PA, USA.

A. Gubskaya, J. Schut, J. Kohn, D. Knight
Molecular Dynamics Simulations in Investigating the Liquid Crystalline Behavior Found in Biodegradable Polyarylates. Society for Biomaterials Annual Meeting, April 26-29, 2006, Pittsburgh, PA, USA.

A. Gubskaya, V. Kholodovych, L. M. Valenzuela, J. Kohn, D. Knight Prediction of Fibrinogen Adsorption for the Library of Novel Biodegradable Polymers: Combined Molecular Dynamics and Surrogate Modeling Approach. Society for Biomaterials Annual Meeting, April 26-29, 2006, Pittsburgh, PA, USA.