Dmitry Shulga
Title
Cited by
Cited by
Year
Fast tools for calculation of atomic charges well suited for drug design
DA Shulga, AA Oliferenko, SA Pisarev, VA Palyulin, NS Zefirov
SAR and QSAR in Environmental Research 19 (1-2), 153-165, 2008
232008
Synthesis of novel bridged dinitrogen heterocycles and their evaluation as potential fragments for the design of biologically active compounds
KV Kudryavtsev, DA Shulga, VI Chupakhin, EI Sinauridze, ...
Tetrahedron 70 (43), 7854-7864, 2014
152014
Asymmetric synthesis and molecular docking study of enantiomerically pure pyrrolidine derivatives with potential antithrombin activity
S Ayan, ÷ Dogan, PM Ivantcova, NG Datsuk, DA Shulga, VI Chupakhin, ...
Tetrahedron: Asymmetry 24 (13-14), 838-843, 2013
152013
General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK‐3 Inhibitors
DA Tsareva, DI Osolodkin, DA Shulga, AA Oliferenko, SA Pisarev, ...
Molecular informatics 30 (2‐3), 169-180, 2011
112011
Perspectives of halogen bonding description in scoring functions and QSAR/QSPR: Substituent effects in aromatic core
OI Titov, DA Shulga, VA Palyulin, NS Zefirov
Molecular informatics 34 (6‐7), 404-416, 2015
102015
Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen Bonding
OI Titov, DA Shulga, VA Palyulin
Journal of chemical theory and computation, 2018
92018
Interaction of manzamine A with glycogen synthase kinase 3β: a molecular dynamics study
DI Osolodkin, DA Shulga, VA Palyulin, NS Zefirov
Russian Chemical Bulletin 59 (10), 1983-1993, 2010
92010
Description of halogen bonding on the basis of multicenter multipole expansion
OI Titov, DA Shulga, VA Palyulin, NS Zefirov
Doklady Chemistry 450 (1), 139-143, 2013
82013
Computer modeling of ferrocene-substituted 3, 7-diazabicyclo [3.3. 1] nonanes as serine protease inhibitors
SZ Vatsadze, DA Shulga, YD Loginova, IA Vatsadze, L Wang, H Yu, ...
Mendeleev Communications 26 (3), 212-213, 2016
72016
The choice of atomic charges calculation scheme in 3D-QSAR modelling of GSK-3 [beta] inhibition by paullones
DI Osolodkin, DA Shulga, DA Tsareva, AA Oliferenko, VA Palyulin, ...
Doklady. Biochemistry and biophysics 434 (1), 274, 2010
72010
Parameterization of empirical schemes of partial atomic charge calculation for reproducing the molecular electrostatic potential
DA Shulga, AA Oliferenko, SA Pisarev, VA Palyulin, NS Zefirov
Doklady Chemistry 419 (1), 57-61, 2008
72008
Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields
DA Shulga, OI Titov, SA Pisarev, VA Palyulin
SAR and QSAR in Environmental Research 29 (1), 21-42, 2018
62018
Design of small-molecule thrombin inhibitors based on the cis-5-phenylproline scaffold
KV Kudryavtsev, DA Shulga, VI Chupakhin, AV Churakov, NG Datsuk, ...
Russian Chemical Bulletin 60 (4), 685-693, 2011
52011
Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular†…
AADGSAPDASVAPMVFDS Karlov
Journal of Molecular Modeling 25 (312), 2019
42019
Quadrupole correction for halogen bonding description in virtual screening and molecular docking
OI Titov, DA Shulga, VA Palyulin, NS Zefirov
Doklady Chemistry 471 (1), 338-342, 2016
42016
Modeling of atomic RESP charges with the use of topological calculation schemes
DA Shul’ga, AA Oliferenko, SA Pisarev, VA Palyulin, NS Zefirov
Doklady Chemistry 408 (1), 76-79, 2006
42006
Lone pairs vs. covalent bonds: conformational effects in bicyclo [3.3. 1] nonane derivatives
SA Pisarev, DA Shulga, VA Palyulin, NS Zefirov
Structural Chemistry 30 (2), 509-522, 2019
32019
Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation
DA Shulga, AR Shaimardanov, VA Palyulin
Mendeleev Communications 30 (6), 741-743, 2020
22020
Simulation of intramolecular hydrogen bond dynamics in manzamine A as a sensitive test for charge distribution quality
DA Shulga, DI Osolodkin, VA Palyulin, NS Zefirov
Natural product communications 7 (3), 1934578X1200700306, 2012
22012
Iterative solvers for empirical partial atomic charges: breaking the curse of cubic numerical complexity
A Shaymardanov, DA Shulga, VA Palyulin
Journal of chemical information and modeling, 2019
12019
The system can't perform the operation now. Try again later.
Articles 1–20