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Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations

BioMed research international, 2018-01, Vol.2018 (2018), p.1-14

2018

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Binding of Capsaicin to the TRPV1 Ion Channel

Molecular pharmaceutics, 2015-12, Vol.12 (12), p.4454-4465

2015

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K+ and Na+ Conduction in Selective and Nonselective Ion Channels Via Molecular Dynamics Simulations

Biophysical journal, 2013-10, Vol.105 (8), p.1737-1745

2013

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DNA-recognition process described by MD simulations of the lactose repressor protein on a specific and a non-specific DNA sequence

Nucleic acids research, 2013-04, Vol.41 (7), p.3963-3972

2013

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The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

Frontiers in neuroscience, 2016-07, Vol.10, p.327

2016

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Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases

Nature communications, 2016-08, Vol.7 (1), p.12673-12673, Article 12673

2016

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Effects of the Protonation State of the EEEE Motif of a Bacterial Na+-channel on Conduction and Pore Structure

Biophysical journal, 2014-05, Vol.106 (10), p.2175-2183

2014

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Exploring the Dynamics of the TWIK-1 Channel

Biophysical journal, 2016-08, Vol.111 (4), p.775-784

2016

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Critical Assessment of Common Force Fields for Molecular Dynamics Simulations of Potassium Channels

Journal of chemical theory and computation, 2020-11, Vol.16 (11), p.7148-7159

2020

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Cholesterol-dependent membrane fusion induced by the gp41 membrane-proximal external region-transmembrane domain connection suggests a mechanism for broad HIV-1 neutralization

Journal of virology, 2014-11, Vol.88 (22), p.13367-13377

2014

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Influence of Cholesterol and Its Stereoisomers on Members of the Serotonin Receptor Family

Journal of molecular biology, 2019-04, Vol.431 (8), p.1633-1649

2019

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Computational studies of transport in ion channels using metadynamics

Biochimica et biophysica acta, 2016-07, Vol.1858 (7), p.1733-1740

2016

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Combining Structural Data with Computational Methodologies to Investigate Structure-Function Relationships in TRP Channels

Methods in molecular biology (Clifton, N.J.), 2019-01, Vol.1987, p.65

2019

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Early Steps in C‑Type Inactivation of the hERG Potassium Channel

Journal of chemical information and modeling, 2023-01, Vol.63 (1), p.251-258

2023

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Ion Conduction Mechanism as a Fingerprint of Potassium Channels

Journal of the American Chemical Society, 2021-08, Vol.143 (31), p.12181-12193

2021

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Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning

BioMed research international, 2013-01, Vol.2013 (2013), p.1-12

2013

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A perspective on structural and computational work on collagen

Physical chemistry chemical physics : PCCP, 2016-09, Vol.18 (36), p.2482-24811

2016

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DNA Recognition Process of the Lactose Repressor Protein Studied via Metadynamics and Umbrella Sampling Simulations

The journal of physical chemistry. B, 2014-11, Vol.118 (46), p.13059-13065

2014

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Bias-Exchange Metadynamics Simulations: An Efficient Strategy for the Analysis of Conduction and Selectivity in Ion Channels

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1896-1906

2015

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Molecular Dynamics Simulations of the TrkH Membrane Protein

Biochemistry (Easton), 2012-02, Vol.51 (8), p.1559-1565

2012

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Energetics of Ion Permeation in an Open-Activated TRPV1 Channel

Biophysical journal, 2016-09, Vol.111 (6), p.1214-1222

2016

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Blocking the Passage: C60 Geometrically Clogs K+ Channels

ACS nano, 2015-05, Vol.9 (5), p.4827-4834

2015

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Gating at the Selectivity Filter of Ion Channels that Conduct Na+ and K+ Ions

Biophysical journal, 2011-10, Vol.101 (7), p.1623-1631

2011

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Location and Character of Volatile General Anesthetics Binding Sites in the Transmembrane Domain of TRPV1

Molecular pharmaceutics, 2018-09, Vol.15 (9), p.3920-3930

2018

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Permeation and Dynamics of an Open-Activated TRPV1 Channel

Journal of molecular biology, 2015-01, Vol.427 (2), p.537-549

2015

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Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations

Binding of Capsaicin to the TRPV1 Ion Channel

K+ and Na+ Conduction in Selective and Nonselective Ion Channels Via Molecular Dynamics Simulations

DNA-recognition process described by MD simulations of the lactose repressor protein on a specific and a non-specific DNA sequence

The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases

Effects of the Protonation State of the EEEE Motif of a Bacterial Na+-channel on Conduction and Pore Structure

Exploring the Dynamics of the TWIK-1 Channel

Critical Assessment of Common Force Fields for Molecular Dynamics Simulations of Potassium Channels

Cholesterol-dependent membrane fusion induced by the gp41 membrane-proximal external region-transmembrane domain connection suggests a mechanism for broad HIV-1 neutralization

Influence of Cholesterol and Its Stereoisomers on Members of the Serotonin Receptor Family

Computational studies of transport in ion channels using metadynamics

Combining Structural Data with Computational Methodologies to Investigate Structure-Function Relationships in TRP Channels

Early Steps in C‑Type Inactivation of the hERG Potassium Channel

Ion Conduction Mechanism as a Fingerprint of Potassium Channels

Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning

A perspective on structural and computational work on collagen

DNA Recognition Process of the Lactose Repressor Protein Studied via Metadynamics and Umbrella Sampling Simulations

Bias-Exchange Metadynamics Simulations: An Efficient Strategy for the Analysis of Conduction and Selectivity in Ion Channels

Molecular Dynamics Simulations of the TrkH Membrane Protein

Energetics of Ion Permeation in an Open-Activated TRPV1 Channel

Blocking the Passage: C60 Geometrically Clogs K+ Channels

Gating at the Selectivity Filter of Ion Channels that Conduct Na+ and K+ Ions

Location and Character of Volatile General Anesthetics Binding Sites in the Transmembrane Domain of TRPV1

Permeation and Dynamics of an Open-Activated TRPV1 Channel

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