List of works - Dmitry Nerukh

A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time.

scientific article published in July 2015

All-Atom Molecular Dynamics Simulations of Entire Virus Capsid Reveal the Role of Ion Distribution in Capsid's Stability.

scientific article published on 27 January 2017

All-Atom Molecular Dynamics Simulations of Whole Viruses

scientific article published on 24 September 2018

Complex temporal patterns in molecular dynamics: a direct measure of the phase-space exploration by the trajectory at macroscopic time scales

scientific article published on 28 March 2008

Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids

scientific article

Controlling protein molecular dynamics: how to accelerate folding while preserving the native state

scientific article

Disordered protein-graphene oxide co-assembly and supramolecular biofabrication of functional fluidic devices

scientific article published on 04 March 2020

Identification of metastable states in peptide's dynamics

scientific article published on October 2010

Identifying and correcting non-Markov states in peptide conformational dynamics

scientific article published in February 2010

Ligand Diffusion on Protein Surface Observed in Molecular Dynamics Simulation

article

MS2 bacteriophage capsid studied using all-atom molecular dynamics

scientific article published on 19 April 2019

Multiscale modelling: approaches and challenges

scientific article published on August 2014

Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis

scientific article published on 29 November 2010

Sensitivity of peptide conformational dynamics on clustering of a classical molecular dynamics trajectory

scientific article

Structural insight into TNF-α inhibitors through combining pharmacophore-based virtual screening and molecular dynamic simulation

scientific article published on 24 July 2020

Visualising and controlling the flow in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and space

scientific article published on 17 June 2014

Water network dynamics at the critical moment of a peptide's beta-turn formation: a molecular dynamics study

scientific article

Water-Peptide Dynamics during Conformational Transitions.

scientific article published on 25 February 2013

List of works by Dmitry Nerukh

A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time.

All-Atom Molecular Dynamics Simulations of Entire Virus Capsid Reveal the Role of Ion Distribution in Capsid's Stability.

All-Atom Molecular Dynamics Simulations of Whole Viruses

Complex temporal patterns in molecular dynamics: a direct measure of the phase-space exploration by the trajectory at macroscopic time scales

Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids

Controlling protein molecular dynamics: how to accelerate folding while preserving the native state

Disordered protein-graphene oxide co-assembly and supramolecular biofabrication of functional fluidic devices

Identification of metastable states in peptide's dynamics

Identifying and correcting non-Markov states in peptide conformational dynamics

Ligand Diffusion on Protein Surface Observed in Molecular Dynamics Simulation

MS2 bacteriophage capsid studied using all-atom molecular dynamics

Multiscale modelling: approaches and challenges

Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis

Sensitivity of peptide conformational dynamics on clustering of a classical molecular dynamics trajectory

Structural insight into TNF-α inhibitors through combining pharmacophore-based virtual screening and molecular dynamic simulation

Visualising and controlling the flow in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and space

Water network dynamics at the critical moment of a peptide's beta-turn formation: a molecular dynamics study

Water-Peptide Dynamics during Conformational Transitions.