Sergei Grudinin

According to our database1, Sergei Grudinin authored at least 16 papers between 2010 and 2018.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
Other 

Links

On csauthors.net:

Bibliography

2018
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.
Journal of Computer-Aided Molecular Design, 2018

RapidRMSD: rapid determination of RMSDs corresponding to motions of flexible molecules.
Bioinformatics, 2018

Deep convolutional networks for quality assessment of protein folds.
Bioinformatics, 2018

2017
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.
Journal of Computer-Aided Molecular Design, 2017

2016
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates.
Journal of Chemical Information and Modeling, 2016

Predicting Binding Poses and Affinities in the CSAR 2013-2014 Docking Exercises Using the Knowledge-Based Convex-PL Potential.
Journal of Chemical Information and Modeling, 2016

Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation.
Journal of Computer-Aided Molecular Design, 2016

PEPSI-Dock: a detailed data-driven protein-protein interaction potential accelerated by polar Fourier correlation.
Bioinformatics, 2016

2015
Knowledge of Native Protein-Protein Interfaces Is Sufficient To Construct Predictive Models for the Selection of Binding Candidates.
Journal of Chemical Information and Modeling, 2015

2014
Rapid determination of RMSDs corresponding to macromolecular rigid body motions.
Journal of Computational Chemistry, 2014

2013
Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry.
Journal of Computational Chemistry, 2013

2012
Interactive physically-based structural modeling of hydrocarbon systems.
J. Comput. Physics, 2012

Interactive quantum chemistry: A divide-and-conquer ASED-MO method.
Journal of Computational Chemistry, 2012

2011
A comparison of neighbor search algorithms for large rigid molecules.
Journal of Computational Chemistry, 2011

Fast construction of assembly trees for molecular graphs.
Journal of Computational Chemistry, 2011

2010
Practical modeling of molecular systems with symmetries.
Journal of Computational Chemistry, 2010


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