Nikolay Blinov

发表

Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.

A. Kovalenko, Wenjuan Huang, Nikolay Blinov, 2015, The journal of physical chemistry. B.

Calculation of binding free energy of short double stranded oligonucleotides using MM/3D-RISM-KH approach

A. Kovalenko, S. Dew, Nikolay Blinov, 2015 .

Tryptophan 32 mediates SOD1 toxicity in a in vivo motor neuron model of ALS and is a promising target for small molecule therapeutics

Andriy Kovalenko, Nikolay Blinov, Neil R. Cashman, 2019, Neurobiology of Disease.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

Andriy Kovalenko, Tyler Luchko, Nikolay Blinov, 2016, Journal of Computer-Aided Molecular Design.

Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins

D. Wishart, T. Bjorndahl, A. Kovalenko, 2013, Journal of Molecular Modeling.

Calculation of local water densities in biological systems: a comparison of molecular dynamics simulations and the 3D-RISM-KH molecular theory of solvation.

Andriy Kovalenko, Vijay S Pande, David Wishart, 2011, The journal of physical chemistry. B.

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

Andriy Kovalenko, David S Wishart, Nikolay Blinov, 2019, Journal of Computer-Aided Molecular Design.

Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices.

Andriy Kovalenko, Nikolay Blinov, Dipankar Roy, 2017, The journal of physical chemistry. B.

Initial Structural Models of the Aβ42 Dimer from Replica Exchange Molecular Dynamics Simulations

D. Wishart, A. Kovalenko, N. Cashman, 2017, ACS omega.

Multiscale methods for nanochemistry and biophysics in solution

Andriy Kovalenko, Nikolay Blinov, A. Kovalenko, 2011 .

3D-RISM-Dock: A New Fragment-Based Drug Design Protocol.

Andriy Kovalenko, David Wishart, Dragan D. Nikolic, 2012, Journal of chemical theory and computation.

Association thermodynamics and conformational stability of beta-sheet amyloid beta(17-42) oligomers: effects of E22Q (Dutch) mutation and charge neutralization.

Andriy Kovalenko, David Wishart, Nikolay Blinov, 2010, Biophysical journal.

Hydration effects on the HET-s prion and amyloid-beta fibrillous aggregates, studied with three-dimensional molecular theory of solvation.

Andriy Kovalenko, David Wishart, Nikolay Blinov, 2008, Biophysical journal.

Solvent Composition Effects on the Structural Properties of the Aβ42 Monomer from the 3D-RISM-KH Molecular Theory of Solvation.

D. Wishart, A. Kovalenko, Nikolay Blinov, 2019, The journal of physical chemistry. B.

3D-RISM-KH approach for biomolecular modelling at nanoscale: thermodynamics of fibril formation and beyond

Andriy Kovalenko, David Wishart, Nikolay Blinov, 2010 .

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 Solvation

D. Wishart, A. Kovalenko, Wenjuan Huang, 2015, J. Chem. Inf. Model..

Essential Role of Hydration in Aggregation of Misfolded Prion Proteins: Quantification by Molecular Theory of Solvation

D. Wishart, A. Kovalenko, T. Yamazaki, 2009, Journal of toxicology and environmental health. Part A.

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators

Masaru Yoshida, Andriy Kovalenko, Sergey Gusarov, 2012 .