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The Journal of Physical Chemistry. A|June 24, 2022
Octanol-Water Partition Coefficients of Fluorinated Drug Molecules with Continuum Solvation ModelsChandan Patel, Dipankar RoyJournal of the American Chemical Society|November 3, 2005
Water molecules in a protein cavity detected by a statistical-mechanical theoryTakashi Imai, Ryusuke Hiraoka, Andriy Kovalenko, et al.Biophysical Journal|March 27, 2010
Association thermodynamics and conformational stability of beta-sheet amyloid beta(17-42) oligomers: effects of E22Q (Dutch) mutation and charge neutralizationNikolay Blinov, Lyudmyla Dorosh, David Wishart, et al.Langmuir : the ACS Journal of Surfaces and Colloids|March 21, 2008
Hierarchical self-assembly of organic prolate nanospheroids from hydrophobic rosette nanotubesGrigory Tikhomirov, Takeshi Yamazaki, Andriy Kovalenko, et al.Journal of Toxicology and Environmental Health. Part A|August 22, 2009
Essential role of hydration in aggregation of misfolded prion proteins: quantification by molecular theory of solvationTakeshi Yamazaki, Nikolay Blinov, David Wishart, et al.Journal of Chemical Theory and Computation|November 26, 2015
3D-RISM-Dock: A New Fragment-Based Drug Design ProtocolDragan Nikolić, Nikolay Blinov, David Wishart, et al.Scientific Reports|October 21, 2017
The exact phase diagram for a class of open multispecies asymmetric exclusion processesArvind Ayyer, Dipankar RoyMolecules (Basel, Switzerland)|January 21, 2023
Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water PredictionDipankar Roy, Chandan PatelInterdisciplinary Sciences, Computational Life Sciences|July 20, 2010
Molecular thermodynamics of trifluoroethanol-induced helix formation: analysis of the solvation structure and free energy by the 3D-RISM theoryTakashi Imai, Andriy Kovalenko, Fumio Hirata, et al.Journal of Chemical Theory and Computation|December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation BarriersDavid Casanova, Sergey Gusarov, Andriy Kovalenko, et al.Pageof 14