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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.Interdisciplinary 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.Protein Science : a Publication of the Protein Society|July 31, 2007
Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitinTakashi Imai, Shusaku Ohyama, Andriy Kovalenko, et al.The Journal of Physical Chemistry. B|February 3, 2007
Theoretical study of the cosolvent effect on the partial molar volume change of staphylococcal nuclease associated with pressure denaturationTakeshi Yamazaki, Takashi Imai, Fumio Hirata, et al.Proteins|December 23, 2006
Locating missing water molecules in protein cavities by the three-dimensional reference interaction site model theory of molecular solvationTakashi Imai, Ryusuke Hiraoka, Andriy Kovalenko, et al.The Journal of Physical Chemistry. B|June 24, 2009
Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM studyQingbin Li, Sergey Gusarov, Stephane Evoy, et al.Biophysical Journal|August 12, 2008
Hydration effects on the HET-s prion and amyloid-beta fibrillous aggregates, studied with three-dimensional molecular theory of solvationTakeshi Yamazaki, Nikolay Blinov, David Wishart, et al.Langmuir : the ACS Journal of Surfaces and Colloids|June 9, 2015
Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of SolvationOlga Lyubimova, Stanislav R Stoyanov, Sergey Gusarov, et al.Journal of Chemical Information and Modeling|December 30, 2014
Role of water in ligand binding to maltose-binding protein: insight from a new docking protocol based on the 3D-RISM-KH molecular theory of solvationWenJuan Huang, Nikolay Blinov, David S Wishart, et al.Pageof 10