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List of works by Sergei Y Noskov

4-(4-(dimethylamino)phenyl)-1-methylpyridinium (APP+) is a fluorescent substrate for the human serotonin transporter.

scientific article

A conserved asparagine residue in transmembrane segment 1 (TM1) of serotonin transporter dictates chloride-coupled neurotransmitter transport

scientific article

A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity.

scientific article published on 13 August 2014

A multiscale computational modelling approach predicts mechanisms of female sex risk in the setting of arousal-induced arrhythmias

scientific article

ATP transport through VDAC and the VDAC-tubulin complex probed by equilibrium and nonequilibrium MD simulations

scientific article

Acidification asymmetrically affects voltage-dependent anion channel implicating the involvement of salt bridges.

scientific article

Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations

scientific article published on 16 November 2020

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

article

Atomistic models for free energy evaluation of drug binding to membrane proteins.

scientific article published on January 2011

Atomistic models of ion and solute transport by the sodium-dependent secondary active transporters.

scientific article

Author Correction: Bases of Bacterial Sodium Channel Selectivity Among Organic Cations

scientific article published on 09 December 2019

BROMOC suite: Monte Carlo/Brownian dynamics suite for studies of ion permeation and DNA transport in biological and artificial pores with effective potentials

scientific article published on 15 December 2014

BROMOC-D: Brownian Dynamics/Monte-Carlo Program Suite to Study Ion and DNA Permeation in Nanopores

scientific article

BROMOCEA Code: An Improved Grand Canonical Monte Carlo/Brownian Dynamics Algorithm Including Explicit Atoms.

scientific article published on 18 April 2016

Bases of Bacterial Sodium Channel Selectivity Among Organic Cations

scientific article published on 24 October 2019

Benchmarking polarizable and non-polarizable force fields for Ca2+-peptides against a comprehensive QM dataset

scientific article published on 01 October 2020

Characterization of the Cation Binding Sites in the NCKX2 Na+/Ca2+-K+ Exchanger.

scientific article published on 2 November 2016

Cholesterol sensitivity of KIR2.1 depends on functional inter-links between the N and C termini.

scientific article published on 27 June 2013

Cholesterol up-regulates neuronal G protein-gated inwardly rectifying potassium (GIRK) channel activity in the hippocampus.

scientific article published on 17 February 2017

Combined receptor and ligand-based approach to the universal pharmacophore model development for studies of drug blockade to the hERG1 pore domain.

scientific article published on 11 January 2011

Computational Membrane Biophysics: From Ion Channels Interactions with Drugs to Cellular Function

scientific article published on 25 August 2017

Computational models for understanding of structure, function and pharmacology of the cardiac potassium channel Kv11.1 (hERG).

scientific article

Control of ion selectivity in LeuT: two Na+ binding sites with two different mechanisms

scientific article published on 15 January 2008

Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligands.

scientific article

Current state of theoretical and experimental studies of the voltage-dependent anion channel (VDAC)

scientific article published on 29 February 2016

Defective cell adhesion function of solute transporter, SLC4A11, in endothelial corneal dystrophies

scientific article published on 01 January 2020

Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches.

scientific article published on 6 March 2014

Determinants of Isoform-Specific Gating Kinetics of hERG1 Channel: Combined Experimental and Simulation Study.

scientific article

Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations.

scientific article published in February 2018

Distant cytosolic residues mediate a two-way molecular switch that controls the modulation of inwardly rectifying potassium (Kir) channels by cholesterol and phosphatidylinositol 4,5-bisphosphate (PI(4,5)P(2)).

scientific article

Effect of confinement on DNA, solvent and counterion dynamics in a model biological nanopore.

scientific article

Elucidating factors important for monovalent cation selectivity in enzymes: E. coli β-galactosidase as a model

scientific article

Emerging Diversity in Lipid-Protein Interactions

scientific article published on 13 February 2019

Estimation of Potentials of Mean Force from Nonequilibrium Pulling Simulations Using Both Minh-Adib Estimator and Weighted Histogram Analysis Method.

scientific article published on 22 January 2016

Evaluations of the Absolute and Relative Free Energies for Antidepressant Binding to the Amino Acid Membrane Transporter LeuT with Free Energy Simulations

scientific article published on 01 June 2010

Evidence for a third sodium-binding site in glutamate transporters suggests an ion/substrate coupling model.

scientific article

First universal pharmacophore model for hERG1 K+ channel activators: acthER.

scientific article published on 05 April 2017

Free energy decomposition of protein-protein interactions.

scientific article

Hydration number, topological control, and ion selectivity.

scientific article published on June 2009

Hydrophobic plug functions as a gate in voltage-gated proton channels

scientific article

Identification of PUFA interaction sites on the cardiac potassium channel KCNQ1

scientific article published on 03 May 2021

Identification of novel cholesterol-binding regions in Kir2 channels

scientific article published on 09 September 2013

Importance of hydration and dynamics on the selectivity of the KcsA and NaK channels

scientific article

Importance of hydration and dynamics on the selectivity of the KcsA and NaK channels.

scientific article

Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes.

scientific article published on 22 July 2016

Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes

scientific article

In response to Melgari et al. "hERG potassium channel inhibition by ivabradine requires channel gating"

scientific article published on 20 August 2015

In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors

scientific article published on 17 June 2015

In silico prediction of drug therapy in catecholaminergic polymorphic ventricular tachycardia.

scientific article published on 30 October 2015

Insights into the molecular mechanism of hERG1 channel activation and blockade by drugs.

scientific article published on January 2010

Inter-species variation in monovalent anion substrate selectivity and inhibitor sensitivity in the sodium iodide symporter (NIS)

scientific article published on 21 February 2020

Ion selectivity in channels and transporters

scientific article

Ion-Controlled Conformational Dynamics in the Outward-Open Transition from an Occluded State of LeuT ⬇️

scientific article published on September 5, 2012

Ivabradine prolongs phase 3 of cardiac repolarization and blocks the hERG1 (KCNH2) current over a concentration-range overlapping with that required to block HCN4.

scientific article published on 16 May 2015

K+ Block Is the Mechanism of Functional Asymmetry in Bacterial Na(v) Channels

scientific article published on 4 January 2016

Kinetic model for NS1643 drug activation of WT and L529I variants of Kv11.1 (hERG1) potassium channel

scientific article

LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.

scientific article published on 19 January 2016

Magic angle spinning nuclear magnetic resonance characterization of voltage-dependent anion channel gating in two-dimensional lipid crystalline bilayers

scientific article

Mapping Ryanodine Binding Sites in the Pore Cavity of Ryanodine Receptors.

scientific article published on April 2017

Mapping of Ion and Substrate Binding Sites in Human Sodium Iodide Symporter (hNIS)

scientific article published on 12 March 2020

Mapping the gating and permeation pathways in the voltage-gated proton channel Hv1.

scientific article

Mechanism of the Association between Na+ Binding and Conformations at the Intracellular Gate in Neurotransmitter:Sodium Symporters

scientific article published on 13 April 2015

Membrane proteins: Where theory meets experiment.

scientific article published on 16 April 2016

Microsecond simulations of DNA and ion transport in nanopores with novel ion-ion and ion-nucleotides effective potentials.

scientific article published on April 2014

Model of ionic currents through microtubule nanopores and the lumen.

scientific article

Modeling of open, closed, and open-inactivated states of the hERG1 channel: structural mechanisms of the state-dependent drug binding.

scientific article published on 2 October 2012

Molecular Mechanism of Conductance Enhancement in Narrow Cation-Selective Membrane Channels

scientific article published on 13 June 2018

Molecular Simulations of Solved Co-crystallized X-Ray Structures Identify Action Mechanisms of PDEδ Inhibitors.

scientific article published on September 2015

Molecular dynamics study of hydration in ethanol-water mixtures using a polarizable force field

scientific article published on 01 April 2005

Molecular mechanism of Zn2+ inhibition of a voltage-gated proton channel

scientific article published on 19 September 2016

Molecular mechanism of ion-ion and ion-substrate coupling in the Na+-dependent leucine transporter LeuT.

scientific article published on 15 August 2008

Molecular mechanism of substrate specificity in the bacterial neutral amino acid transporter LeuT.

scientific article

Molecular strategies to achieve selective conductance in NaK channel variants

scientific article published on 18 February 2014

NS1643 interacts around L529 of hERG to alter voltage sensor movement on the path to activation.

scientific article

Nonequilibrium path-ensemble averages for symmetric protocols

scientific article published on 01 November 2019

Pendular proteins in gases and new avenues for characterization of macromolecules by ion mobility spectrometry

scholarly article

Performance of Machine Learning Algorithms for Qualitative and Quantitative Prediction Drug Blockade of hERG1 channel

scientific article published on 13 May 2017

Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel

scientific article published on 06 February 2021

Potassium channels in the heart: structure, function and regulation.

scientific article published on 13 November 2016

Preface: Sodium Channels: Structure, Function, and Beyond Emerging Views in the 21st Century.

scientific article

QM/MM calculations with deMon2k.

scientific article published on 16 March 2015

Rehabilitating drug-induced long-QT promoters: in-silico design of hERG-neutral cisapride analogues with retained pharmacological activity

scientific article

Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations

scientific article published on 26 August 2013

Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field

scientific article published on 4 February 2015

Role of protein matrix rigidity and local polarization effects in the monovalent cation selectivity of crystallographic sites in the Na-coupled aspartate transporter Glt(Ph)

scientific article published on 09 January 2013

Role of the pH in state-dependent blockade of hERG currents

scientific article published on 12 October 2016

Selectivity filter modalities and rapid inactivation of the hERG1 channel

scientific article published on 24 January 2020

Sodium channel selectivity and conduction: prokaryotes have devised their own molecular strategy.

scientific article published on 13 January 2014

Structural features and lipid binding domain of tubulin on biomimetic mitochondrial membranes.

scientific article published on 18 April 2017

Structural refinement of the hERG1 pore and voltage-sensing domains with ROSETTA-membrane and molecular dynamics simulations.

scientific article published on November 2010

Structure driven design of novel human ether-a-go-go-related-gene channel (hERG1) activators

scientific article

Structure-guided topographic mapping and mutagenesis to elucidate binding sites for the human ether-a-go-go-related gene 1 potassium channel (KCNH2) activator NS1643

scientific article published on 09 May 2012

The QM-MM interface for CHARMM-deMon

scientific article published on 01 April 2010

The Role of Atomic Polarization in the Thermodynamics of Chloroform Partitioning to Lipid Bilayers.

scientific article published on 18 January 2012

The molecular mechanism of ion-dependent gating in secondary transporters

scientific article

The role of local hydration and hydrogen-bonding dynamics in ion and solute release from ion-coupled secondary transporters

scientific article published on 15 February 2011

The structural pathway for water permeation through sodium-glucose cotransporters

scientific article

Two-Dimensional Potentials of Mean Force of Nile Red in Intact and Damaged Model Bilayers. Application to Calculations of Fluorescence Spectra

scientific article published on 18 November 2015

What controls open-pore and residual currents in the first sensing zone of alpha-hemolysin nanopore? Combined experimental and theoretical study.

scientific article

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