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Dmitry A Shulga

Showing results (1-10 of 16) with videos related to

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International Journal of Molecular Sciences|October 26, 2024
Ensemble Docking as a Tool for the Rational Design of Peptidomimetic <i>Staphylococcus aureus</i> Sortase A InhibitorsDmitry A Shulga, Konstantin V Kudryavtsev
Molecules (Basel, Switzerland)|December 24, 2021
Selection of Promising Novel Fragment Sized <i>S. aureus</i> SrtA Noncovalent Inhibitors Based on QSAR and Docking Modeling StudiesDmitry A Shulga, Konstantin V Kudryavtsev
Molecules (Basel, Switzerland)|December 11, 2022
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of <i>Staphylococcus aureus</i>Dmitry A Shulga, Konstantin V Kudryavtsev
Journal of Computational Chemistry|February 14, 2023
On hidden anisotropy of formally charged fragmentsArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
Journal of Computational Chemistry|April 25, 2024
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
The Journal of Physical Chemistry. A|September 2, 2022
Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
Journal of Chemical Theory and Computation|December 22, 2018
Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen BondingOleg I Titov, Dmitry A Shulga, Vladimir A Palyulin
Journal of Chemical Information and Modeling|March 19, 2019
Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical ComplexityArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
Molecules (Basel, Switzerland)|March 26, 2022
In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment ContributionsDmitry A Shulga, Nikita N Ivanov, Vladimir A Palyulin
International Journal of Molecular Sciences|December 11, 2022
Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural FeaturesDmitry A Shulga, Arslan R Shaimardanov, Nikita N Ivanov, et al.
Pageof 2

Showing results (1-10 of 16) with videos related to

Sort By:
Pageof 2
International Journal of Molecular Sciences|October 26, 2024
Ensemble Docking as a Tool for the Rational Design of Peptidomimetic <i>Staphylococcus aureus</i> Sortase A InhibitorsDmitry A Shulga, Konstantin V Kudryavtsev
Molecules (Basel, Switzerland)|December 24, 2021
Selection of Promising Novel Fragment Sized <i>S. aureus</i> SrtA Noncovalent Inhibitors Based on QSAR and Docking Modeling StudiesDmitry A Shulga, Konstantin V Kudryavtsev
Molecules (Basel, Switzerland)|December 11, 2022
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of <i>Staphylococcus aureus</i>Dmitry A Shulga, Konstantin V Kudryavtsev
Journal of Computational Chemistry|February 14, 2023
On hidden anisotropy of formally charged fragmentsArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
Journal of Computational Chemistry|April 25, 2024
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
The Journal of Physical Chemistry. A|September 2, 2022
Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
Journal of Chemical Theory and Computation|December 22, 2018
Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen BondingOleg I Titov, Dmitry A Shulga, Vladimir A Palyulin
Journal of Chemical Information and Modeling|March 19, 2019
Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical ComplexityArslan R Shaimardanov, Dmitry A Shulga, Vladimir A Palyulin
Molecules (Basel, Switzerland)|March 26, 2022
In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment ContributionsDmitry A Shulga, Nikita N Ivanov, Vladimir A Palyulin
International Journal of Molecular Sciences|December 11, 2022
Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural FeaturesDmitry A Shulga, Arslan R Shaimardanov, Nikita N Ivanov, et al.
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