W. Andrzej Sokalski, Prof.

A3/301
+48-71-320-2457
+48-71-320-3364 or +48-71-320-2457
sokalski@mml.ch.pwr.wroc.pl
http://mml.ch.pwr.wroc.pl/~sokalski

Research profile

  • development of new direct methods for predicting the catalytic or inhibitory activity of the molecular environment and modelling molecular mechanisms of enzyme catalytic activity, characterization of the static and dynamic properties of optimal catalysts for chemical reactions and design of potential inhibitors and catalysts
  • applications of Cumulative Atomic Multipole Moments (CAMM) in precise modeling of molecular charge distribution, molecular graphics - display of electrostatic fields, molecular potentials, excited states, transition states, conformational analysis, crystal field effects, collecting CAMM database for biopolymer or zeolite building blocks
  • derivation of nonempirical methods for efficient and accurate evaluation of components of interaction energies
  • exploring the physical nature of intermolecular interactions in molecular aggregates with potential application in materials science and bionanotechnology

Publications

  1. W. Jedwabny, J. Panecka, E. Dyguda-Kazimierowicz, R. Wade, W. A. Sokalski, Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition, Journal of Computer-Aided Molecular Design 31 (2017) DOI
  2. S. Grabowski, W. A. Sokalski, Are various sigma-hole bonds steered by the same mechanisms ?, ChemPhysChem 18 (12), 1569-1577 (2017) DOI
  3. W. Beker, M. Van der Kamp, A. J. Mulholland, W. A. Sokalski, Rapid estimation of catalytic efficiency by cumulative atomic multipole moments: application to ketosteroid isomerase mutants, Journal of Chemical Theory and Computation 13 (2017) DOI
  4. K. M. Langner, W. Beker, E. Dyguda-Kazimierowicz, W. A. Sokalski, Tracking molecular charge distribuion along reaction paths with atomic multipole moments, Struct.Chem. 27 (2), 429-438 (2016) DOI
  5. J. Konieczny, W. A. Sokalski, Universal short range ab-initio atom-atom potentials for interaction energy contributions with an optimal repulsion functional form, J.Mol.Model. 21 (8), 197 (2015) DOI
  6. W. Giedroyć-Piasecka, E. Dyguda-Kazimierowicz, W. Beker, M. Mor, A. Lodola, W. A. Sokalski, Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model, J.Phys.Chem. B 118 (51), 14727-14736 (2014) DOI
  7. B. Szefczyk, W. A. Sokalski, Physical Nature of Intermolecular Interactions in [BMIM][PF6] Ionic Liquid, J.Phys.Chem. B 118 (8), 2147-2156 (2014) DOI
  8. E. Dyguda-Kazimierowicz, S. Roszak, W. A. Sokalski, Alkaline Hydrolysis of Organophosphorus Pesticides: the Dependence of the Reaction Mechanism on the Incoming Group Conformation., J.Phys.Chem.B 118 7277-7289 (2014) DOI
  9. J. Burda, W. A. Sokalski, International Conference on “Modeling interaction in biomolecules 2011”, in Kutná Hora, September 4th–9th, 2011, 19 (11), 4627-4627 Springer (2013) DOI
  10. W. A. Sokalski, J. Burda, International Conference: Modeling & Design of Molecular Materials-MDMM 2012 (September 10-14, 2012, Wroclaw, Poland, Journal of Molecular Modeling, 19 (10), 4071-4071 Editor: W.A. Sokalski, J. Burda, Springer (2013) DOI
  11. W. Beker, K. M. Langner, E. Dyguda-Kazimierowicz, M. Feliks, W. A. Sokalski, Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances, J.Comp.Chem. 34 (21), 1797-1799 (2013) DOI
  12. E. Chudyk, E. Dyguda-Kazimierowicz, K. M. Langner, W. A. Sokalski, A. Lodola, M. Mor, J. Sirirak, A. J. Mulholland, Non-Empirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase, J.Phys.Chem.B 117 (22), 6656-6666 (2013) DOI
  13. M. Jabłoński, W. A. Sokalski, Physical nature of interactions in charge-inverted hydrogen bonds , Chem.Phys.Lett. 552 156-161 (2012) DOI
  14. K. M. Langner, W. Beker, W. A. Sokalski, Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances, J. Phys. Chem. Lett. 3 2785-2789 (2012) DOI
  15. K. M. Langner, T. Janowski, R. W. Góra, P. Dziekoński, W. A. Sokalski, P. Pulay, The ethidium-UA/AU intercalation site: effect of model fragmentation and backbone charge state, J. Chem. Theory Comput. 7 (8), 2600-2609 (2011) DOI
  16. W. A. Sokalski, J. Burda, J. Leszczynski, International conference: Modeling and Design of Molecular Materials—MDMM 2010 (4–8 July 2010, Wrocław, Poland), Journal of Molecular Modeling, Journal of Molecular Modeling 17 (9), 2131-2132 (2011) DOI
  17. A. Lodola, L. Capoferri, S. Rivara, E. Chudyk, J. Sirirak, E. Dyguda-Kazimierowicz, W. A. Sokalski, M. Mileni, G. Tarzia, D. Piomelli, M. Mor, A. J. Mulholland, Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling, Chem.Comm. 47 2517-2519 (2011) DOI
  18. J. Burda, W. A. Sokalski, J. Leszczynski, International workshop on , Journal of Molecular Modeling 16 (11), 1671-1671 (2010) DOI
  19. W. A. Sokalski, J. Burda, J. Leszczynski, International conference: modeling and design of molecular materials (23-28 June 2008, Piechowice, Poland), J.Mol.Model. 15 (6), 565 (2009) DOI
  20. J. Burda, W. A. Sokalski, J. Leszczynski, International workshop on , J.Mol.Model. 14 (8), 649 (2008) DOI
  21. P. Szarek, E. Dyguda-Kazimierowicz, A. Tachibana, W. A. Sokalski, The physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction, J.Phys.Chem.B 112 (37), 11819-11826 (2008) DOI [pdf available upon request]
  22. E. Dyguda-Kazimierowicz, W. A. Sokalski, J. Leszczynski, Gas phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase? , J.Phys.Chem.B 112 (32), 9982-9991 (2008) DOI
  23. B. Szefczyk, T. Andruniów, W. A. Sokalski, Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates, J. Mol. Model. 14 (8), 727-733 (2008) DOI
  24. J. Burda, W. A. Sokalski, J. Leszczynski, International workshop on , J.Mol.Model. 13 (2), 289 (2007) DOI
  25. W. A. Sokalski, J. Burda, J. Leszczynski, International conference and workshop: modeling and design of molecular materials (10-15 September 2006, Wroclaw, Poland), J.Mol.Model. 13 (6/7), 629-630 (2007) DOI
  26. K. M. Langner, W. A. Sokalski, J. Leszczynski, Intriguing relations of interaction energy components in stacked nucleic acids, J. Chem. Phys. 127 111102 (2007) DOI
  27. S. Grabowski, W. A. Sokalski, J. Leszczynski, Wide spectrum of H...H interactions: van der Waals contacts, dihydrogen bonds and covalency, Chem.Phys. 337 (1-3), 68-76 (2007) DOI
  28. B. Szefczyk, F. Claeyssens, A. J. Mulholland, W. A. Sokalski, Quantum Chemical Analysis of Reaction Paths in Chorismate Mutase: Conformational Effects and Electrostatic Stabilization, Int.J.Quantum Chem. 107 (12), 2274-2285 (2007) DOI
  29. R. Grzywa, E. Dyguda-Kazimierowicz, M. Sienczyk, M. Feliks, W. A. Sokalski, J. Oleksyszyn, The Molecular Basis of Urokinase Inhibition: From the Nonempirical Analysis of Intermolecular Interactions to the Prediction of Binding Affinity, J.Mol.Model. 13 (6-7), 677-683 (2007) DOI [available on request]
  30. E. Dyguda-Kazimierowicz, W. A. Sokalski, Non-empirical study of phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase. Relevance of the theory of intermolecular interactions., J.Mol.Model. 13 (6-7), 839-849 (2007) DOI
  31. J. Wang, J. Gu, J. Leszczynski, M. Feliks, W. A. Sokalski, Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanism study, J.Phys.Chem.B 111 (9), 2404-2408 (2007) DOI
  32. W. A. Sokalski, Molecular Materials with Specific Interactions: Modeling and Design, Vol. 4, Series: Challenges and Advances in Computational Chemistry and Physics, Springer 2007 [more]
  33. L. Berlicki, J. Grembecka, E. Dyguda-Kazimierowicz, P. Kafarski, W. A. Sokalski, From inhibitors of LAP to inhibitors of PAL: Lessons from molecular modeling and experimental interface, In: Molecular Materials with Specific Interactions: Modeling and Design, Vol. 4, Chapter 8, p. 365-398 Editor: W.A. Sokalski, Series: Challenges and Advances in Computational Chemistry and Physics, Springer 2007 [more]
  34. K. M. Langner, P. Kędzierski, W. A. Sokalski, J. Leszczynski, Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane, J. Phys. Chem. B 110 (19), 9720-9727 (2006) DOI
  35. S. Grabowski, W. A. Sokalski, J. Leszczynski, Can H...sigma, pi...H+...sigma and sigma...H+...sigma interactions be classified as H-bonded ?, Chem.Phys.Lett. 432 (1-3), 33-39 (2006) DOI [(availoble upon request)]
  36. S. Grabowski, A. Sadlej, W. A. Sokalski, J. Leszczynski, Attractive halogen-halogen interactions: F3CCl...FH and F3CCl...FCH3 dimers, Chem.Phys. 321 (1), 151-158 (2006) DOI [(copy available on request)]
  37. M. Almatarneh, C. Flinn, R. A. Poirier, W. A. Sokalski, Computational study of the deamination reaction of cytosine with H2O and OH-, J. Phys.Chem. A 110 (26), 8227-8234 (2006) DOI [copy vailable on request]
  38. B. Szefczyk, P. Kędzierski, W. A. Sokalski, J. Leszczynski, Theoretical insights into catalysis by phosphonoacetylaldehyde hydrolase, Mol. Phys. 104 (13-14), 2203-2211 (2006) DOI [copy available upon request]
  39. S. Grabowski, W. A. Sokalski, J. Leszczynski, Hydride bonding – ab initio studies of BeH2….Li+, BeH2…Na+ and BeH2…Mg2+ model systems, Chem.Phys.Lett. 422 (4-6), 334-339 (2006) DOI [(copy available on request)]
  40. S. Grabowski, W. A. Sokalski, J. Leszczynski, The possible covalent nature of N-H..N hydrogen bonds in formamide dimer and related systems: an ab initio study, J.Phys.Chem.A 110 4772-4779 (2006) [copy available on request]
  41. S. Grabowski, W. A. Sokalski, E. Dyguda-Kazimierowicz, J. Leszczynski, Quantitative Classification of Covalent and Noncovalent H-bonds, J.Phys.Chem.B 110 (13), 6444-6446 (2006) DOI [copy available on request]
  42. G. Forde, P. Kędzierski, W. A. Sokalski, A. . E. Forde, G. Hill, J. Leszczynski, Physical nature of interactions within the active site of cytosine-5-methyltransferase, J.Phys.Chem. A 110 (6), 2308-2313 (2006) DOI [Copy available on request]
  43. W. A. Sokalski, J. Burda, The international workshop , J.Mol.Model. 11 (4-5), 257 (2005) DOI
  44. S. Grabowski, W. A. Sokalski, Different types of hydrogen bonds: correlation analysis of interaction energy components, J.Phys.Org.Chem. 18 (8), 779-784 (2005) DOI [copy available on request]
  45. R. W. Góra, W. A. Sokalski, J. Leszczynski, V. Pett, The nature of interactions in the ionic crystal of 3-pentenenitrile, 2-nitro-5-oxo, ion(-1), sodium., J. Phys. Chem. B 109 (5), 2027-2033 (2005) DOI
  46. E. Dyguda-Kazimierowicz, J. Grembecka, W. A. Sokalski, J. Leszczynski, Origins of the activity of pal and lap enzyme inhibitors: toward ab initio binding affinity prediction, J. Am. Chem. Soc. 127 (6), 1658-1659 (2005) DOI [copy available on request]
  47. A. Olszowski, A. Lewanowicz, P. Dziekoński, W. A. Sokalski, J. Leszczynski, Environmentally induced H-bond transformation as a source of anil-type molecule specific solvatochromy, Mol.Cryst.Liq.Cryst. 427 557-570 (2005) DOI [Copy available on request]
  48. S. Grabowski, W. A. Sokalski, J. Leszczynski, How short can the H center dot center dot center dot H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions, J.Phys.Chem.A 109 (19), 4331-4341 (2005) DOI [copy available on request]
  49. S. Grabowski, W. A. Sokalski, J. Leszczynski, Is a Pi..H+...pi Complex Hydrogen Bonded ?, J. Phys. Chem. A 108 (10), 1806-1812 (2004) DOI [Most accessed article, Copy available upon request]
  50. P. Kędzierski, P. Wielgus, A. Sikora, W. A. Sokalski, J. Leszczynski, Visualization of the Differential Transition State Stabilization within the Active Site Environment, Int. J. Mol. Sci. 5 (4-7), 186-195 (2004) [PDF]
  51. J. Żurek, A. Bowman, W. A. Sokalski, A. J. Mulholland, MM and QM/MM modeling of threonyl-tRNA synthetase: Model testing and simulations, Struct.Chem. 15 (5), 405-415 (2004) DOI [copy available on request]
  52. S. Grabowski, W. A. Sokalski, J. Leszczynski, Nature of X-H+delta...-delta H-Y dihydrogen bonds and X-H-.... sigma interaction, J.Phys.Chem.A 108 (27), 5823-5830 (2004) DOI [copy available on request]
  53. L. Gorb, Y. Podolyan, P. Dziekoński, W. A. Sokalski, J. Leszczynski, Double-proton transfer in Adenine-Thymine and Guanine-Cytosine base pairs. A post-hartree-fock ab initio study, J.Am.Chem.Soc. 126 (32), 10119-10129 (2004) DOI [copy available on request]
  54. E. Dyguda-Kazimierowicz, B. Szefczyk, W. A. Sokalski, The mechanism of phosphoryl transfer reaction and the role of active site residues on the basis of ribokinase-like kinases, Int. J. Mol. Sci. 5 (4), 141-153 (2004)
  55. B. Szefczyk, A. J. Mulholland, K. E. Ranaghan, W. A. Sokalski, Differential Transition State Stabilization in Enzyme Catalysis: Quantum Chemical Analysis of Interactions in the Chorismate Mutase Reaction and Prediction of the Optimal Catalytic Field, J. Am. Chem. Soc. 126 (49), 16148-16159 (2004) DOI
  56. K. E. Ranaghan, L. Ridder, B. Szefczyk, W. A. Sokalski, J. C. Hermann, A. J. Mulholland, Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction, Org. Biomol. Chem. 2 (7), 968-980 (2004) DOI
  57. P. Kędzierski, W. A. Sokalski, H. Cheng, J. Mitchell, J. Leszczynski, DFT study of the reaction proceeding in the cytidine deaminase, Chem. Phys. Lett. 381 (5-6), 660-665 (2003) DOI
  58. K. E. Ranaghan, L. Ridder, B. Szefczyk, W. A. Sokalski, J. C. Hermann, A. J. Mulholland, Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase, Mol. Phys. 101 (17), 2695-2714 (2003) DOI
  59. C. Flinn, R. A. Poirier, W. A. Sokalski, Ab initio study of the deamination of formamidine, J. Phys. Chem. A 107 11174-11181 (2003)
  60. P. Dziekoński, W. A. Sokalski, Y. Podolyan, J. Leszczynski, Nonempirical analysis of the catalytic activity of the molecular environment - optimal static and dynamic catalytic fields for double proton transfer in formamide-formamidine complex., Chem. Phys. Lett. 367 367-375 (2003)
  61. G. Hill, G. Forde, N. Hill, W. A. J. Lester, W. A. Sokalski, J. Leszczynski, Interaction energies in stacked DNA bases? How important are electrostatics?, Chem. Phys. Lett. 381 729-732 (2003)
  62. P. Dziekoński, W. A. Sokalski, B. Szyja, J. Leszczynski, Physical nature of catalytic effects of Si-Al. substitutions in ZMS-5 zeolite for propylene protonation reaction., Chem. Phys. Lett. 364 (1-2), 133-138 (2002) DOI [copy available on request]
  63. B. Szefczyk, W. A. Sokalski, J. Leszczynski, Optimal methods for calculation of the amount of intermolecular electron transfer, J. Chem. Phys. 117 (15), 6952-6958 (2002) DOI
  64. W. A. Sokalski, R. W. Góra, W. Bartkowiak, P. Kobylinski, J. Sworakowski, A. Chyla, J. Leszczynski, New theoretical insight into the thermal cis-trans isomerization of azo compounds: Protonation lowers the activation barrier., J. Chem Phys. 114 (13), 5504-5508 (2001) DOI
  65. P. Kędzierski, W. A. Sokalski, Analysis of Transferability of Atomic Multipoles for Amino Acids in Modeling Macromolecular Charge Distribution from Fragments, J. Comp. Chem. 22 (10), 1082-1097 (2001) DOI
  66. W. A. Sokalski, P. Kędzierski, J. Grembecka, Ab initio study of the physical nature of interactions between enzyme active site fragments in vacuo, Phys. Chem. Chem. Phys. 3 657-663 (2001) DOI
  67. J. Grembecka, P. Kędzierski, W. A. Sokalski, J. Leszczynski, Electrostatic Models of Inhibitory Activity, Int. J. of Quant. Chem. 83 (3-4), 180-192 (2001) DOI
  68. J. Grembecka, W. A. Sokalski, P. Kafarski, Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase., Int. J. Quant. Chem. 84 302-310 (2001)
  69. P. Dziekoński, W. A. Sokalski, J. Leszczynski, Physical nature of environmental effect on intermolecular proton transfer in (O2NOH...NH3)(H2O)n and (ClH...NH3)(H2O)n (n=1-3) complexes., Chem. Phys. 272 37-45 (2001)
  70. J. Osiadacz, J. Majka, K. Czarnecki, W. Peczyńska-Czoch, J. ZAkrzewska-Czerwińska, L. Kaczmarek, W. A. Sokalski, Sequence-selectivity of 5,11-dimethyl-5H-indolo[2,3-b]quinoline binding to DNA. Footprinting and molecular modeling studies, Bioorg.Med.Chem. 8 937-943 (2000) DOI
  71. J. Grembecka, W. A. Sokalski, P. Kafarski, Copmputer-aided design and activity prediction of leucine aminopeptidase inhibitors, J.Comp-Aided Mol.Design 14 (6), 531-544 (2000) DOI [copy available on request]
  72. P. Kędzierski, W. A. Sokalski, M. Krauss, Nonempirical analysis of nature of catalytic effects in ribonuclease A active site, J. of Comp. Chem. 21 (6), 432-445 (2000) DOI
  73. W. A. Sokalski, Perspektywy rozwoju metod i zastosowan technik modelowania molekularnego w biotechnologii., Biotechnologia 1(48) 49-55 (2000)
  74. W. A. Sokalski, M. Krauss, Preface, Comput. Chem. 24 241-242 (2000)
  75. W. A. Sokalski, P. Kędzierski, J. Grembecka, P. Dziekoński, K. Strasburger, Theoretical tools for analysis and modelling electrostatic effects in biomolecules, In: Computational Molecular Biology, Vol. 8, Chapter 10, p. 269-396 Editor: Jerzy Leszczyński, Series: Theoretical and Computational Chemistry, Elsevier-Science, New York and Oxford 1999 [ISBN: 0444500308]
  76. J. Grembecka, P. Kędzierski, W. A. Sokalski, Nonempirical Analysis of the Nature of the Inhibitor-Active Site Interactions in Leucine Aminopeptidase, Chem. Phys. Lett. 313 (1-2), 385-392 (1999) DOI
  77. L. Kaczmarek, W. Peczyńska-Czoch, J. Osiadacz, M. Mordarski, W. A. Sokalski, J. Boratyński, E. Marcinkowska, H. Glazman-Kusnierczyk, C. Radzikowski, Synthesis and cytotoxic activity of some novel indolo[2,3-b]quinoline derivatives: DNA topoisomerase II Inhibitors., Bioorgan. Med.. Chem. 7 2457-2464 (1999)
  78. W. A. Sokalski, H. Chojnacki, Foreword. 4-th Conference on Computers in Chemistry, Comp.Chem. 22 (1), 1-2 (1998)
  79. P. Dziekoński, W. A. Sokalski, E. Kassab, M. Allavena, Electrostatic nature of catalytic effect resulting from Si>Al. Substitutions in ZMS-5 zeolite., Chem. Phys. Lett. 288 538-544 (1998)
  80. M. Krauss, W. A. Sokalski, Editorial - Introduction - 3-rd conference on Computers in Chemistry including workshop on Computational Methods for Large Molecular Systems, Comp.Chem. 19 (3), vii-viii (1995) DOI
  81. H. Chojnacki, J. Andzelm, D. T. Nguyen, W. A. Sokalski, Preliminary density functional calculations on the formic acid dimer., Comput. Chem. 19 181-187 (1995)
  82. S. Roszak, A. H. Lowrey, W. A. Sokalski, J. J. Kaufman, Usefulness of one electron properties in the study of the nitromethane-to-methylnitrite rearrangement., J. Mol. Graphics 12 207-211 (1994)
  83. W. A. Sokalski, Libraries of atomic multipole moments for precise modeling of electrostatic properties of amino acids., Amino Acids 7 19-26 (1994)
  84. K. Strasburger, W. A. Sokalski, Intramolecular electrostatic interactions studied by cumulative atomic multipole moment expansion with improved convergence., Chem. Phys. Lett. 221 129-135 (1994)
  85. W. A. Sokalski, D. A. Keller, R. L. Ornstein, R. Rein, Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides, J. Comput. Chem. 14 970-976 (1993)
  86. S. Roszak, W. A. Sokalski, J. J. Kaufman, Correlated molecular and multicenter multipole moments in ground and excited states from multiple reference double-excitation configuration calculations., J. Comput. Chem. 13 944-951 (1992)
  87. W. A. Sokalski, A. Sawaryn, Cumulative multicenter multipole moment databases and their applications., J. Mol. Structure (Theochem) 256 91-112 (1992)
  88. W. A. Sokalski, M. Shibata, R. L. Ornstein, R. Rein, Poin Charge representation of multicenter multipole moments in calculation of electrostatic properties., Theor. Chim. Acta 82 1-8 (1992)
  89. W. A. Sokalski, M. Shibata, R. L. Ornstein, R. Rein, Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties., J. Comput. Chem. 13 883-887 (1992)
  90. W. A. Sokalski, Nonempirical Modelling of Intermolecular Interactions and Electrostatic Effects in Biomolecules, In: Theoretical Biochemistry and Molecular Biophysics, Vol. 2: Proteins, p. 239-256 Editor: D. L. Beveridge, R. Lavery, Adenine Press 1991
  91. W. A. Sokalski, J. Lai, N. Luo, S. Sun, M. Shibata, R. Ornstein, R. Rein, Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH and HOOH., Int. J. Quantum Chem. Quantum Biol. Symp. 18 61-71 (1991)
  92. W. A. Sokalski, S. Roszak, Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond., J. Mol. Structure (Theochem) 234 387-400 (1991)
  93. W. A. Sokalski, M. Shibata, D. Barak, R. Rein, Catalytic activity of aminoacyl tRNA synthetases and its implications for the origin of life. I. Aminoacyl adenylate formation in tyrosyl tRNA synthetase., J. Mol. Evolution 33 405-411 (1991)
  94. W. A. Sokalski, S. F. Sneddon, Efficient method for the generation and display of electrostatic potential surfaces from ab-inito wavefunctions., J. Mol. Graphics 9 74-77 (1991)
  95. J. J. Kaufman, W. A. Sokalski, Library of atomic multipole moments for biopolymer building blocks., in: Theor. Biochemistry and Molecular Biophysics, D. L. Beveridge, R. Lavery (Eds.). Adenine Press pp. 305-315 (1990)
  96. W. A. Sokalski, P. B. Keegstra, S. Roszak, J. J. Kaufman, Cumulative atomic multipole moments for molecular crystals from ab-initio crystal orbital wave functions and for molecules in excited states from ab-initio MRD-CI wave functions., Int. J. Quantum Chem. 24 51-63 (1990)
  97. W. A. Sokalski, K. Maruszewski, P. C. Hariharan, J. J. Kaufman, Library of cumulative atomic multipole moments: II. Neutral and charged amino acids., Int. J. Quantum Chem. Quantum Biol. Symp. 16 119-164 (1989)
  98. A. Sawaryn, W. A. Sokalski, Cumulative atomic multipole moments and point charge models describing molecular charge distribution, Comp.Phys.Comm. 52 397-408 (1989) DOI
  99. P. Misiak, M. J. Pyka, S. Roszak, W. A. Sokalski, Student computer laboratory (in Polish)., Zycie Szkoly Wyzszej 11 97-102 (1989)
  100. W. A. Sokalski, H. Chojnacki, Approximate nonempirical methods for intermolecular interaction studies (in Polish)., Wiadomosci Chem. 43 877-909 (1989)
  101. W. A. Sokalski, H. Chojnacki, R. Tobola, Electron Density Calculations within the Huckel Method (in Polish), Prace Nauk. Inst.Chem.Nieorg.Met.Pierw.Rzadk. 58 330-333 (1988)
  102. W. A. Sokalski, K. Waśko, Computer Graphics and Its Applications in Chemistry and Biochemistry (in Polish), Prace Nauk. Inst.Chem.Nieorg.Met.Pierw.Rzadk. 58 42-51 (1988)
  103. W. A. Sokalski, S. Roszak, K. Pecul, An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence., Chem. Phys. Lett. 153 153-159 (1988)
  104. P. Misiak, S. Roszak, W. A. Sokalski, Microcomputer laboratory for biotechnology undergraduates (in Polish), Sci. Papers Inst. Inorg. Chem. Met. Rare Elements Tech. Univ. Wroclaw 58 271-274 (1988)
  105. S. Roszak, W. A. Sokalski, Effects of contraction and reduction of basis set size on the He2 interaction energy components., Int. J. Quantum Chem. 34 437-444 (1988)
  106. W. A. Sokalski, A. Sawaryn, Correlated molecular and cumulative atomic multipole moments., J. Chem. Phys. 87 526-534 (1987)
  107. W. A. Sokalski, Properties of the optimal environment inducing tautomerization of complementary base pairs., J. Mol. Structure (Theochem) 150 235-239 (1987)
  108. W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, Comparison of ab initio MODPOT interaction energy components against large basis set MBPT(4) calculations for nitromethane dimer., Int. J. Quantum Chem. Quantum Chem. Symp. 21 645-660 (1987)
  109. W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, Library of cumulative atomic multipole moments I. Nucleic acid bases., Int. J. Quantum Chem. Quantum Biol. Symp. 14 111-126 (1987)
  110. W. A. Sokalski, S. Roszak, Basis set extension effects on the He2 interaction energy components., Int. J. Quantum Chem. 32 279-293 (1987)
  111. S. Roszak, W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach., Theor. Chim. Acta 70 81-88 (1986)
  112. W. A. Sokalski, Nonempirical modeling of the static and dynamic properties of the optimum environment for chemical reactions., J. Mol. Structure (Theochem) 138 77-87 (1986)
  113. W. A. Sokalski, Nonempirical calculations of intermolecular interactions energies and molecular electrostatic potential maps on an IBM PC., Sci. Papers Inst. Inorg. Chem. Met. Rare Elements Tech. Univ. Wroclaw 55 292-297 (1986)
  114. W. A. Sokalski, A. H. Lowrey, S. Roszak, V. Lewchenko, J. Blaisdell, P. C. Hariharan, J. J. Kaufman, Nonempirical atom-atom potentials for main components of intermolecular interaction energy., J. Comput. Chem. 7 693-700 (1986)
  115. J. Blaisdell, W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, POLY-CRYST-a program for ab-initio crystal orbitals and polymer orbitals., J. Non-Cryst. Solids 75 319-326 (1985)
  116. W. A. Sokalski, The physical nature of catalytic activity due to the molecular environment in terms of intermolecular interaction theory: derivation of simplified models., J. Mol. Catalysis 30 395-410 (1985)
  117. W. A. Sokalski, S. Roszak, P. C. Hariharan, J. J. Kaufman, Nonempirical atom-atom potentials and their applications., Materials Sci. 20 487-490 (1984)
  118. W. A. Sokalski, R. A. Poirier, Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence, Chem. Phys. Lett. 98 (1), 86-92 (1983) DOI
  119. W. A. Sokalski, S. Roszak, A. H. Lowrey, P. C. Hariharan, W. S. Koski, J. J. Kaufman, R. S. Miller, Crystal structure studies using ab-initio potential functions from partitioned ab-initio MODPOT/VRDDO SCF energy calcula˙ions. I. N2 and CO2 test cases. II. Nitromethane, CH3NO2., Int. J. Quantum Chem. Quantum Chem. Symp. 17 375-391 (1983)
  120. W. A. Sokalski, A. Sawaryn, H. Chojnacki, Catalytic activity of the first solvation shell in the CO2 hydration reaction., Int. J. Quantum Chem. Quantum Biol. Symp. 10 321-329 (1983)
  121. W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations., J. Comput. Chem. 4 506-512 (1983)
  122. W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, A self-consistent field interaction energy decomposition study of 12 hydrogen-bonded dimers., J. Phys. Chem. 87 2803-2810 (1983)
  123. W. A. Sokalski, S. Roszak, P. C. Hariharan, J. J. Kaufman, Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect., Int. J. Quantum Chem. 23 847-854 (1983)
  124. W. A. Sokalski, Improved procedure for analysis of electron density redestribution in molecular complexes., J. Chem. Phys. 77 4529-4541 (1982)
  125. H. Chojnacki, J. Lipiński, W. A. Sokalski, Potential energy curves in complementary base pairs and in model hydrogen bonded systems, Int. J. Quantum Chem. 19 339-346 (1981)
  126. W. A. Sokalski, Theoretical model for exploration of catalytic activity of enzymes and design of new catalysts: CO2 hydration reaction, Int.J.Quantum Chem. 20 231-240 (1981)
  127. W. A. Sokalski, P. C. Hariharan, H. E. Popkie, J. J. Kaufman, C. Petrongolo, Molecular calculation with the nonempirical ab initio MODPOT, VRDDO, and MODPOT/VRDDO procedures. XI. Theoretical study of the [C6H5OH...OC6H5]_ molecular complex. Ab initio MODPOT/VERDDO calculations..., Int. J. Quantum Chem. 18 173-188 (1980)
  128. J. Lipiński, W. A. Sokalski, Double proton transfer and charge transfer in hydrogen-bonded systems: formic acid dimer., Chem. Phys. Lett. 76 88-91 (1980)
  129. W. A. Sokalski, Programmable calculators. Evaluation of molecular Cartesian coordinates by a programmable calculator., Comput. Chem. 4 165-177 (1980)
  130. W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, C. Petrongolo, Basis set superposition effect on difference electrostatic molecular contour potential maps., Int. J. Quantum Chem. 18 165-172 (1980)
  131. W. A. Sokalski, P. C. Hariharan, H. E. Popkie, J. J. Kaufman, Explanation of the artefact structure predictions within the semiempirical ZDO supermolecular approach., Int. J. Quantum Chem. 18 189-192 (1980)
  132. A. Sawaryn, W. A. Sokalski, Theoretical studies on substrate binding to the active site of carbonic anhydrase., Int. J. Quantum Chem. 16 293-298 (1979)
  133. W. A. Sokalski, H. Chojnacki, Approximate exchange perturbation study of intermolecular interactions in molecular complexes., Int. J. Quantum Chem. 13 679-692 (1978)
  134. W. A. Sokalski, H. Romanowski, A. Jaworski, Quantum chemical studies on molecular mechanism of mutations. II. Double proton transfer in formic acid dimer., Adv. Mol. Relaxation Interaction Proc. 11 29-41 (1977)
  135. H. Chojnacki, W. A. Sokalski, Interactions of 6-thioguanine in B-DNA: possible mechanism of its mutagenic action., J. Theor. Biol. 54 167-174 (1975)
  136. W. A. Sokalski, H. Chojnacki, Barier to rotation in benzene - tetracyanoethylene complex., Roczniki Chem. 48 2297-2300 (1974)
  137. H. Chojnacki, W. A. Sokalski, σ-σ and π-π interactions in complementary bases., J. Mol. Struct. 15 263-271 (1973)

Tematy prac dyplomowych i badawczych (Research topics for students)

  1. Analiza natury oddziaływań w centrach katalitycznych enzymów.
  2. Modelowanie pól katalitycznych dla reakcji chemicznych
  3. Przeniesienie ładunku w kompleksach molekularnych.
  4. Modelowanie optymalnych pol inhibicyjnych