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List of works by Sergei Grudinin

A comparison of neighbor search algorithms for large rigid molecules ⬇️

scientific article published on July 5, 2011

Active State of Sensory Rhodopsin II: Structural Determinants for Signal Transfer and Proton Pumping ⬇️

scientific article published on August 4, 2011

Block‐adaptive quantum mechanics: An adaptive divide‐and‐conquer approach to interactive quantum chemistry ⬇️

scientific article published on October 29, 2012

Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution

scientific article published on 27 April 2020

Controlled-advancement rigid-body optimization of nanosystems

scientific article published on 29 June 2019

Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.

scientific article published on 18 September 2017

Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.

scientific article

Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4

scientific article published on 29 November 2019

Fast construction of assembly trees for molecular graphs

scientific article published on February 15, 2011

Interactive quantum chemistry: A divide‐and‐conquer ASED‐MO method ⬇️

scientific article published on January 7, 2012

Mechanism of transmembrane signaling by sensor histidine kinases

scientific article published on 18 May 2017

NOLB: Nonlinear Rigid Block Normal-Mode Analysis Method.

scientific article published on 5 April 2017

Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation.

scientific article

Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment

scientific article

Small angle X-ray scattering-assisted protein structure prediction in CASP13 and emergence of solution structure differences

scientific article published on 16 October 2019

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