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W. Sokalski · SciRah

Researcher profile · Semantic Scholar

W. Sokalski

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W. Sokalski — researcher profile on SciRah

h-index: 30
Works: 131
Citations: 3,351

Most-cited papers

Quantitative classification of covalent and noncovalent H-bonds.
S. J. Grabowski, W. Sokalski, E. Dyguda, J. Leszczynski
2006Journal of Physical Chemistry B205 citations
Semantic Scholar
Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.
L. Gorb, Y. Podolyan, P. Dziekonski, W. Sokalski +1 more
2004Journal of the American Chemical Society189 citations
Semantic Scholar
How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
S. J. Grabowski, W. Sokalski, J. Leszczynski
2005Journal of Physical Chemistry A153 citations
Semantic Scholar
Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.
Borys Szefczyk, A. Mulholland, K. Ranaghan, W. Sokalski
2004Journal of the American Chemical Society96 citations
Semantic Scholar
Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.
K. Ranaghan, L. Ridder, Borys Szefczyk, W. Sokalski +2 more
2004Organic and biomolecular chemistry88 citations
Semantic Scholar
Nature of X-H+δ···-δH-Y Dihydrogen Bonds and X-H···σ Interactions
S. J. Grabowski, W. Sokalski, J. Leszczynski
200479 citations
Semantic Scholar
The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study.
S. J. Grabowski, W. Sokalski, J. Leszczynski
2006Journal of Physical Chemistry A77 citations
Semantic Scholar
Wide spectrum of H···H interactions : van der Waals contacts, dihydrogen bonds and covalency
S. J. Grabowski, W. Sokalski, J. Leszczynski
200771 citations
Semantic Scholar
Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond
W. Sokalski, S. Roszak
199170 citations
Semantic Scholar
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
K. Ranaghan, L. Ridder, Borys Szefczyk, W. Sokalski +2 more
200368 citations
Semantic Scholar
Are Various σ-Hole Bonds Steered by the Same Mechanisms?
S. J. Grabowski, W. Sokalski
2017ChemPhysChem59 citations
Semantic Scholar
Computational study of the deamination reaction of cytosine with H2O and OH-.
M. Almatarneh, C. Flinn, R. Poirier, W. Sokalski
2006Journal of Physical Chemistry A56 citations
Semantic Scholar
Alkaline hydrolysis of organophosphorus pesticides: the dependence of the reaction mechanism on the incoming group conformation.
Edyta Dyguda-Kazimierowicz, S. Roszak, W. Sokalski
2014Journal of Physical Chemistry B54 citations Open access
Semantic Scholar
Different types of hydrogen bonds: correlation analysis of interaction energy components†
S. J. Grabowski, W. Sokalski
200554 citations
Semantic Scholar
Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.
K. Langner, P. Kędzierski, W. Sokalski, J. Leszczynski
2006Journal of Physical Chemistry B51 citations
Semantic Scholar
Is a π···H+···π Complex Hydrogen Bonded?
S. J. Grabowski, W. Sokalski, J. Leszczynski
200449 citations
Semantic Scholar
New theoretical insight into the thermal cis–trans isomerization of azo compounds: Protonation lowers the activation barrier
W. Sokalski, R. Góra, W. Bartkowiak, P. Kobyliński +3 more
200148 citations
Semantic Scholar
Can H…σ, π…H+…σ and σ…H+…σ interactions be classified as H-bonded?
S. J. Grabowski, W. Sokalski, J. Leszczynski
200645 citations
Semantic Scholar
Optimal methods for calculation of the amount of intermolecular electron transfer
Borys Szefczyk, W. Sokalski, J. Leszczynski
200245 citations
Semantic Scholar
Hydride bonding – Ab initio studies of BeH2…Li+, BeH2…Na+ and BeH2…Mg2+ model systems
S. J. Grabowski, W. Sokalski, J. Leszczynski
200642 citations
Semantic Scholar
Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.
Jing Wang, Jiande Gu, J. Leszczynski, M. Feliks +1 more
2007Journal of Physical Chemistry B41 citations
Semantic Scholar
Interaction energies in stacked DNA bases? How important are electrostatics?
G. Hill, Gareth K Forde, N. J. Hill, W. A. Lester +2 more
200337 citations
Semantic Scholar
Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase?
Edyta Dyguda-Kazimierowicz, W. Sokalski, J. Leszczynski
2008Journal of Physical Chemistry B36 citations
Semantic Scholar
The nature of interactions in the ionic crystal of 3-pentenenitrile, 2-nitro-5-oxo, ion(-1), sodium.
R. Góra, W. Sokalski, J. Leszczynski, V. Pett
2005Journal of Physical Chemistry B36 citations
Semantic Scholar
Physical nature of interactions in charge-inverted hydrogen bonds
M. Jabłoński, W. Sokalski
201230 citations
Semantic Scholar
Intriguing relations of interaction energy components in stacked nucleic acids.
K. Langner, W. Sokalski, Jerzy Leszczyński
2007Journal of Chemical Physics30 citations
Semantic Scholar
Physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction.
P. Szarek, Edyta Dyguda-Kazimierowicz, A. Tachibana, W. Sokalski
2008Journal of Physical Chemistry B27 citations
Semantic Scholar
Attractive halogen–halogen interactions: F3CCl⋯FH and F3CCl⋯FCH3 dimers
S. J. Grabowski, A. J. Sadlej, W. Sokalski, J. Leszczynski
200626 citations
Semantic Scholar
Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties
W. Sokalski, M. Shibata, R. Ornstein, R. Rein
1992Journal of Computational Chemistry26 citations
Semantic Scholar
Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling.
A. Lodola, Luigi Capoferri, S. Rivara, Ewa I. Chudyk +8 more
2011Chemical Communications23 citations Open access
Semantic Scholar
Quantum chemical analysis of reaction paths in chorismate mutase: Conformational effects and electrostatic stabilization
Borys Szefczyk, F. Claeyssens, A. Mulholland, W. Sokalski
200722 citations
Semantic Scholar
MM and QM/MM Modeling of Threonyl-tRNA Synthetase: Model Testing and Simulations
J. Żurek, Anna L. Bowman, W. Sokalski, A. Mulholland
200421 citations
Semantic Scholar
Efficient method for the generation and display of electrostatic potential surfaces from ab-initio wavefunctions.
W. Sokalski, S. Sneddon
1991Journal of Molecular Graphics21 citations
Semantic Scholar
Cumulative atomic multipole moments and point charge models describing molecular charge distribution
A. Sawaryn, W. Sokalski
198921 citations
Semantic Scholar
Computer-aided design and activity prediction of leucine aminopeptidase inhibitors
J. Grembecka, W. Sokalski, P. Kafarski
2000J. Comput. Aided Mol. Des.20 citations
Semantic Scholar
The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity
Renata Grzywa, Edyta Dyguda-Kazimierowicz, M. Sieńczyk, M. Feliks +2 more
2007Journal of Molecular Modeling19 citations
Semantic Scholar
Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides
W. Sokalski, Donald A. Keller, R. Ornstein, R. Rein
1993Journal of Computational Chemistry18 citations
Semantic Scholar
Origins of the activity of PAL and LAP enzyme inhibitors: toward ab initio binding affinity prediction.
E. Dyguda, J. Grembecka, W. Sokalski, J. Leszczynski
2005Journal of the American Chemical Society17 citations
Semantic Scholar
Ab Initio Study of the Deamination of Formamidine
C. Flinn, R. Poirier, W. Sokalski
200316 citations
Semantic Scholar
Analysis of the transferability of atomic multipoles for amino acids in modeling macromolecular charge distribution from fragments
P. Kędzierski, W. Sokalski
2001Journal of Computational Chemistry15 citations
Semantic Scholar
Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields
Wiktor Beker, W. Sokalski
2020Journal of Chemical Theory and Computation14 citations Open access
Semantic Scholar
Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances
K. Langner, Wiktor Beker, W. Sokalski
201214 citations
Semantic Scholar
The Mechanism of Phosphoryl Transfer Reaction and the Role of Active Site Residues on the Basis of Ribokinase-Like Kinases
E. Dyguda, Borys Szefczyk, W. Sokalski
200414 citations Open access
Semantic Scholar
Sequence-selectivity of 5,11-dimethyl-5H-indolo[2,3-b]quinoline binding to DNA. Footprinting and molecular modeling studies.
J. Osiadacz, J. Majka, K. Czarnecki, W. Peczyńska‐Czoch +3 more
2000Bioorganic & Medicinal Chemistry14 citations
Semantic Scholar
Extreme Catalytic Power of Ketosteroid Isomerase Related to the Reversal of Proton Dislocations in Hydrogen-Bond Network
P. Kędzierski, Maria Zaczkowska, W. Sokalski
2020Journal of Physical Chemistry B13 citations Open access
Semantic Scholar
Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.
Wiktor Beker, M. W. van der Kamp, Adrian J. Mulholland, W. Sokalski
2017Journal of Chemical Theory and Computation13 citations Open access
Semantic Scholar
Physical nature of intermolecular interactions in [BMIM][PF6] ionic liquid.
Borys Szefczyk, W. Sokalski
2014Journal of Physical Chemistry B13 citations Open access
Semantic Scholar
Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model.
Wiktoria Giedroyć-Piasecka, Edyta Dyguda-Kazimierowicz, Wiktor Beker, M. Mor +2 more
2014Journal of Physical Chemistry B12 citations
Semantic Scholar
Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase.
Ewa I. Chudyk, Edyta Dyguda-Kazimierowicz, K. Langner, W. Sokalski +4 more
2013Journal of Physical Chemistry B11 citations
Semantic Scholar
Non-empirical analysis of the nature of the inhibitor–active-site interactions in leucine aminopeptidase
J. Grembecka, P. Kędzierski, W. Sokalski
199911 citations
Semantic Scholar

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