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Dmitry A Shulga
ResearcherID
Scopus Author ID
ResearcherID
ORCID
Publication Activity (10 Years)
Years Active: 2019-2024
Publications (10 Years): 20
Top Topics
Drug Discovery
Staphylococcus Aureus
Molecular Dynamics
Venous Thromboembolism
Top Venues
Molecules (Basel, Switzerland)
International journal of molecular sciences
Journal of computational chemistry
Journal of biomolecular structure & dynamics
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This page only lists publications with an associated author ORCID identifier.
Publications
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Arslan R Shaimardanov
,
Dmitry A Shulga
,
Vladimir A Palyulin
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?
Journal of computational chemistry
45 (21) (2024)
Arslan R Shaimardanov
,
Dmitry A Shulga
,
Vladimir A Palyulin
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?
Journal of computational chemistry
(2024)
Arslan R Shaimardanov
,
Dmitry A Shulga
,
Vladimir A Palyulin
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?
Journal of computational chemistry
45 (21) (2024)
Arslan R Shaimardanov
,
Dmitry A Shulga
,
Vladimir A Palyulin
On hidden anisotropy of formally charged fragments.
Journal of computational chemistry
(2023)
Dmitry A Shulga
,
Arslan R Shaimardanov
,
Nikita N Ivanov
,
Vladimir A Palyulin
Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features.
International journal of molecular sciences
23 (23) (2022)
Dmitry A Shulga
,
Konstantin V Kudryavtsev
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus .
Molecules (Basel, Switzerland)
27 (23) (2022)
Dmitry A Shulga
,
Arslan R Shaimardanov
,
Nikita N Ivanov
,
Vladimir A Palyulin
Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features.
International journal of molecular sciences
23 (23) (2022)
Dmitry A Shulga
,
Arslan R Shaimardanov
,
Nikita N Ivanov
,
Vladimir A Palyulin
Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features.
International journal of molecular sciences
23 (23) (2022)
Dmitry A Shulga
,
Nikita N Ivanov
,
Vladimir A Palyulin
In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment Contributions.
Molecules (Basel, Switzerland)
27 (6) (2022)
Arslan R Shaimardanov
,
Dmitry A Shulga
,
Vladimir A Palyulin
Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?
The journal of physical chemistry. A
126 (36) (2022)
Dmitry A Shulga
,
Konstantin V Kudryavtsev
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus .
Molecules (Basel, Switzerland)
27 (23) (2022)
Dmitry A Shulga
,
Arslan R Shaimardanov
,
Nikita N Ivanov
,
Vladimir A Palyulin
Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features.
International journal of molecular sciences
23 (23) (2022)
Dmitry A Shulga
,
Natalia A Tserkovnikova
,
Dmitry N Tarasov
,
Dmitry G Tovbin
Investigation of the tight binding mechanism of a new anticoagulant DD217 to factor Xa by means of molecular docking and molecular dynamics.
Journal of biomolecular structure & dynamics
(2022)
Dmitry A Shulga
,
Konstantin V Kudryavtsev
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus .
Molecules (Basel, Switzerland)
27 (23) (2022)
Dmitry A Shulga
,
Konstantin V Kudryavtsev
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus .
Molecules (Basel, Switzerland)
27 (23) (2022)
Dmitry A Shulga
,
Konstantin V Kudryavtsev
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus .
Molecules (Basel, Switzerland)
27 (23) (2022)
Dmitry A Shulga
,
Konstantin V Kudryavtsev
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus .
Molecules (Basel, Switzerland)
27 (23) (2022)
Dmitry A Shulga
,
Konstantin V Kudryavtsev
Selection of Promising Novel Fragment Sized S. aureus SrtA Noncovalent Inhibitors Based on QSAR and Docking Modeling Studies.
Molecules (Basel, Switzerland)
26 (24) (2021)
Oleg I Titov
,
Dmitry A Shulga
,
Vladimir A Palyulin
Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen Bonding.
Journal of chemical theory and computation
15 (2) (2019)
Arslan R Shaimardanov
,
Dmitry A Shulga
,
Vladimir A Palyulin
Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity.
Journal of chemical information and modeling
59 (4) (2019)