• Prorector Adviser for PhD Studies
• Senior Editor of Journal of Molecular Modeling (Springer)
  

ul. M. Smoluchowskiego 23, 50-372 Wrocław
building A-3, room 301
phone +48 71 320 2457

Office hours

• Wednesday 11.00-13.00
• Thursday 13.00-15.00

Research fields

• Molecular modeling; biocatalyst design; intermolecular interactions; scoring of inhibitory activity.

Recent papers

2017

• Beker W.L., Kamp M.W., Mulholland A.J., Sokalski W.A., Rapid estimation of catalytic efficiency by cumulative atomic multipole moments: application to ketosteroid isomerase mutants. JOURNAL OF CHEMICAL THEORY AND COMPUTATION(IF=5.245) vol. 13 (2), 945-955 (2017) https://pubs.acs.org/doi/10.1021/acs.jctc.6b01131

2012

• Langner K.M., Beker W., Sokalski W.A., Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances. JOURNAL OF PHYSICAL CHEMISTRY LETTERS (IF=9.353), vol. 3 (19), 2785-2789 (2012) https://pubs.acs.org/doi/10.1021/jz301146v

2005

• Dyguda E., Grembecka J., Sokalski W.A., Leszczynski J., Origins of the activity of PAL and LAP enzyme inhibitors: Toward ab initio binding affinity prediction. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (IF= 13.858), vol 127 (6), 1658-1659 (2005) https://pubs.acs.org/doi/abs/10.1021/ja042691v

2004

• Szefczyk B., Mulholland A.J., Ranaghan K.E., Sokalski W.A., Differential transition-state stabilization in enzyme catalysis: Quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (IF=13.858) vol. 126 (49), 16148-16159 (2004) https://pubs.acs.org/doi/abs/10.1021/ja049376t
• Gorb L., Podolyan Y., Dziekonski P., Sokalski W.A., Leszczynski J., Double-proton transfer in Adenine-Thymine and Guanine-Cytosine base pairs. A post-hartree-fock ab initio study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (IF=13.858) vol. 126 (32), 10119-10129 (2004) https://pubs.acs.org/doi/abs/10.1021/ja049155n

Papers in DONA database