Dmitry A Shulga

ResearcherID Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2019-2023
Publications (10 Years): 17

Top Topics

Staphylococcus Aureus

Molecular Dynamics

Venous Thromboembolism

Top Venues

Molecules (Basel, Switzerland)

International journal of molecular sciences

Journal of biomolecular structure & dynamics

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

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)