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SAR and QSAR in Environmental Research Volume 19, 2008 - Issue 1-2
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Original Articles

Fast tools for calculation of atomic charges well suited for drug designFootnote1

D.A. Shulga Institute of Physiologically Active Compounds of Russian Academy of Sciences, Chernogolovka, Russia
,
A.A. Oliferenko Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russia
,
S.A. Pisarev Institute of Physiologically Active Compounds of Russian Academy of Sciences, Chernogolovka, Russia
,
V.A. Palyulin Institute of Physiologically Active Compounds of Russian Academy of Sciences, Chernogolovka, Russia; Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russia
&
N.S. Zefirov Institute of Physiologically Active Compounds of Russian Academy of Sciences, Chernogolovka, Russia; Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, RussiaCorrespondence[email protected]
Pages 153-165 | Received 05 Sep 2007, Accepted 21 Nov 2007, Published online: 04 Dec 2010

Citations (14)

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D. A. Shulga, O. I. Titov, S. A. Pisarev & V. A. Palyulin. (2018) Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields. SAR and QSAR in Environmental Research 29:1, pages 21-42.
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Articles from other publishers (13)

Frank Jensen. (2023) Unifying Charge-Flow Polarization Models. Journal of Chemical Theory and Computation 19:13, pages 4047-4073.
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Kamonpan Sanachai, Panupong Mahalapbutr, Lueacha Tabtimmai, Supaphorn Seetaha, Tanakorn Kittikool, Sirilata Yotphan, Kiattawee Choowongkomon & Thanyada Rungrotmongkol. (2022) Discovery of JAK2/3 Inhibitors from Quinoxalinone-Containing Compounds. ACS Omega 7:37, pages 33587-33598.
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Arslan R. Shaimardanov, Dmitry A. Shulga & Vladimir A. Palyulin. (2022) 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, pages 6278-6294.
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Dmitry A. Shulga, Arslan R. Shaimardanov & Vladimir A. Palyulin. (2020) Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation. Mendeleev Communications 30:6, pages 741-743.
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Tomáš Raček, Ondřej Schindler, Dominik Toušek, Vladimír Horský, Karel Berka, Jaroslav Koča & Radka Svobodová. (2020) Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges. Nucleic Acids Research 48:W1, pages W591-W596.
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Arslan R. Shaimardanov, Dmitry A. Shulga & Vladimir A. Palyulin. (2019) Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity. Journal of Chemical Information and Modeling 59:4, pages 1434-1443.
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Sergey A. Pisarev, Dmitry A. Shulga, Vladimir A. Palyulin & Nikolay S. Zefirov. (2018) Lone pairs vs. covalent bonds: conformational effects in bicyclo[3.3.1]nonane derivatives. Structural Chemistry 30:2, pages 509-522.
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Jaroslav Koča, Radka Svobodová Vařeková, Lukáš Pravda, Karel Berka, Stanislav Geidl, David Sehnal & Michal OtyepkaJaroslav Koča, Radka Svobodová Vařeková, Lukáš Pravda, Karel Berka, Stanislav Geidl, David Sehnal & Michal Otyepka. 2016. Structural Bioinformatics Tools for Drug Design. Structural Bioinformatics Tools for Drug Design 73 80 .
Oleg I. Titov, Dmitry A. Shulga, Vladimir A. Palyulin & Nikolay S. Zefirov. (2015) Perspectives of Halogen Bonding Description in Scoring Functions and QSAR/QSPR: Substituent Effects in Aromatic Core. Molecular Informatics 34:6-7, pages 404-416.
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D. I. Roshchupkin, K. V. Kondrashova & M. A. Murina. (2015) Molecular characteristics and prediction of the reactive properties of N-chlorotaurine analogs. Biophysics 59:6, pages 849-853.
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Dmitry A. Shulga, Dmitry I. Osolodkin, Vladimir A. Palyulin & Nikolay S. Zefirov. (2012) Simulation of Intramolecular Hydrogen Bond Dynamics in Manzamine A as a Sensitive Test for Charge Distribution Quality. Natural Product Communications 7:3, pages 1934578X1200700.
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Daria A. Tsareva, Dmitry I. Osolodkin, Dmitry A. Shulga, Alexander A. Oliferenko, Sergey A. Pisarev, Vladimir A. Palyulin & Nikolay S. Zefirov. (2011) General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK‐3 Inhibitors. Molecular Informatics 30:2-3, pages 169-180.
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J. Santeri Puranen, Mikko J. Vainio & Mark S. Johnson. (2009) Accurate conformation‐dependent molecular electrostatic potentials for high‐throughput in silico drug discovery . Journal of Computational Chemistry 31:8, pages 1722-1732.
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