DipankarRoyMD

PubMed

• 3 citations
  Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory
  Dipankar Roy, Andriy Kovalenko> ;International Journal of Molecular Sciences. 2021 May 11
• 1 citations
  Cloning and high-level expression of monomeric human superoxide dismutase 1 (SOD1) and its interaction with pyrimidine analogs.
  Marcia LeVatte, Matthias Lipfert, Dipankar Roy, Andriy Kovalenko, David S. Wishart> ;Plos One. 2021 Feb 26
• 3 citations
  Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?
  Dipankar Roy, Devjyoti Dutta, David S. Wishart, Andriy Kovalenko> ;Journal of Computer-Aided Molecular Design. 2021 Jan 4
• 3 citations
  Application of the Approximate 3D-Reference Interaction Site Model (RISM) Molecular Solvation Theory to Acetonitrile as Solvent.
  Dipankar Roy, Andriy Kovalenko> ;The Journal of Physical Chemistry. B. 2020 May 20
• 7 citations
  Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors
  Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko> ;Journal of Computer-Aided Molecular Design. 2019 Nov 1
• 4 citations
  Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent
  Dipankar Roy, Andriy Kovalenko> ;Journal of Computer-Aided Molecular Design. 2019 Oct 1
• 2 citations
  The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.
  Vijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, David S. Wishart, Andriy Kovalenko> ;Journal of Computer-Aided Molecular Design. 2019 Oct 1
• 22 citations
  To Pass or Not To Pass: Predicting the Blood-Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory.
  Dipankar Roy, Vijaya Kumar Hinge, Andriy Kovalenko> ;ACS Omega. 2019 Sep 30
• 4 citations
  Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds
  Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko> ;Journal of Computer-Aided Molecular Design. 2019 May 13
• 23 citations
  Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters.
  Dipankar Roy, Andriy Kovalenko> ;The Journal of Physical Chemistry. A. 2019 Apr 17
• 12 citations
  Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices.
  Dipankar Roy, Nikolay Blinov, Andriy Kovalenko> ;The Journal of Physical Chemistry. B. 2017 Sep 25
• 9 citations
  Synthesis of New 4-Aminoquinolines and Evaluation of Their In Vitro Activity against Chloroquine-Sensitive and Chloroquine-Resistant Plasmodium falciparum
  C. S. K. Rajapakse, Maryna Lisai, Christiane Deregnaucourt, Véronique Sinou, Christine Latour, Dipankar Roy, Joseph Schrevel, Roberto A. Sánchez-Delgado> ;Plos One. 2015 Oct 16
• 9 citations
  The mechanism of catalytic methylation of 2-phenylpyridine using di-tert-butyl peroxide
  Akhilesh K. Sharma, Dipankar Roy, Raghavan B. Sunoj> ;Dalton Transactions. 2014 Jun 10
• 2 citations
  Interfacial characteristics of a PEGylated imidazolium bistriflamide ionic liquid electrolyte at a lithium ion battery cathode of LiMn2O4.
  S.E. Rock, Lin Wu, D.J. Crain, Sitaraman Krishnan, Dipankar Roy> ;ACS Applied Materials & Interfaces. 2013 Mar 11
• 29 citations
  Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error.
  Dipankar Roy, Mateusz Marianski, Neepa T. Maitra, J. J. Dannenberg> ;The Journal of Chemical Physics. 2012 Oct 7
• 5 citations
  Density Functional Theory Study of β-Hairpins in Antiparallel β-Sheets, a New Classification Based upon H-Bond Topology
  Dipankar Roy, Gabor Pohl, Jorge Alí-Torres, Mateusz Marianski, J. J. Dannenberg> ;Biochemistry. 2012 Jul 10
• 5 citations
  The Effects of Regularly Spaced Glutamine Substitutions on Alpha-Helical Peptide Structures. A DFT/ONIOM Study.
  Dipankar Roy, J. J. Dannenberg> ;Chemical Physics Letters. 2011 Aug 25
• 7 citations
  Ni-, Pd-, or Pt-catalyzed ethylene dimerization: a mechanistic description of the catalytic cycle and the active species.
  Dipankar Roy, Raghavan B. Sunoj> ;Organic & Biomolecular Chemistry. 2010 Feb 18
• 37 citations
  Mechanistic Insights and the Role of Cocatalysts in Aza-Morita−Baylis−Hillman and Morita−Baylis−Hillman Reactions
  Dipankar Roy, Chandan Patel, Raghavan B. Sunoj> ;The Journal of Organic Chemistry. 2009 Aug 21
• 43 citations
  Water catalysis in the Morita-Baylis-Hillman reaction: a mechanistic perspective.
  Dipankar Roy, Raghavan B. Sunoj> ;Chemistry. 2008 Nov 26
• 6 citations
  Probing intramolecular interactions in arylselenides using a property descriptor based approach.
  Dipankar Roy, Chandan Patel, Joel F. Liebman, Raghavan B. Sunoj> ;The Journal of Physical Chemistry. A. 2008 Aug 26
• 45 citations
  Ab initio and density functional theory evidence on the rate-limiting step in the Morita-Baylis-Hillman reaction.
  Dipankar Roy, Raghavan B. Sunoj> ;Organic Letters. 2007 Oct 9
• 25 citations
  Quantification of intramolecular nonbonding interactions in organochalcogens.
  Dipankar Roy, Raghavan B. Sunoj> ;The Journal of Physical Chemistry. A. 2006 Apr 4
• 65 citations
  o-hydroxylmethylphenylchalcogens: synthesis, intramolecular nonbonded chalcogen...OH interactions, and glutathione peroxidase-like activity.
  Santosh K. Tripathi, Upali Patel, Dipankar Roy, Raghavan B. Sunoj, Harkesh B. Singh, Gotthelf Wolmershäuser, Ray J. Butcher> ;The Journal of Organic Chemistry. 2005 Oct 12
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