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Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study

PloS one, 2019-03, Vol.14 (3), p.e0213646-e0213646

2019

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On the modularity of the intrinsic flexibility of the µ opioid receptor: a computational study

PloS one, 2014-12, Vol.9 (12), p.e115856-e115856

2014

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Investigation of ESIPT in a panel of chromophores presenting N-H∙∙∙N intramolecular hydrogen bonds

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (46), p.25288-25295

2014

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Description of non-covalent interactions in benzyl chalcocyanate crystals from smoothed Cromer–Mann electron density distribution functions

Journal of physics. Condensed matter, 2022-12, Vol.34 (49), p.494003

2022

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Comparison of reduced point charge models of proteins： Molecular Dynamics simulations of Ubiquitin

Science China. Chemistry, 2014-10, Vol.57 (10), p.1340-1354

2014

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Reduced Point Charge Models of Proteins: Effect of Protein–Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems

The journal of physical chemistry. B, 2017-10, Vol.121 (42), p.9771-9784

2017

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Formation and structural, energetic and dynamic properties of cyclodextrin host tubes and included guest molecules

Supramolecular chemistry, 2015-02, Vol.27 (1-2), p.90-109

2015

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Recursive Partitioning for the Prediction of Cytochromes P450 2D6 and 1A2 Inhibition: Importance of the Quality of the Dataset

Journal of medicinal chemistry, 2006-10, Vol.49 (21), p.6231-6240

2006

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Structure-based identification of inhibitors disrupting the CD2–CD58 interactions

Journal of computer-aided molecular design, 2021-03, Vol.35 (3), p.337-353

2021

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Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction

Journal of computational chemistry, 2016-11, Vol.37 (29), p.2564-2572

2016

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A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method

Journal of chemical theory and computation, 2014-08, Vol.10 (8), p.3541-3549

2014

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Systematic hierarchical coarse-graining with the inverse Monte Carlo method

The Journal of chemical physics, 2015-12, Vol.143 (24), p.243120-243120

2015

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Computational simulations determining disulfonic stilbene derivative bioavailability within human serum albumin

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (26), p.18020-18030

2018

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A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions

Journal of chemical theory and computation, 2015-06, Vol.11 (6), p.2813-2826

2015

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Investigating cyclic peptides inhibiting CD2–CD58 interactions through molecular dynamics and molecular docking methods

Journal of computer-aided molecular design, 2018-11, Vol.32 (11), p.1295-1313

2018

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Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor

Journal of molecular modeling, 2016-09, Vol.22 (9), p.227-20, Article 227

2016

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Correction to A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method

Journal of chemical theory and computation, 2015-06, Vol.11 (6), p.2889-2889

2015

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Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics

Chemphyschem, 2015-02, Vol.16 (2), p.360-369

2015

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Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: Application to the Vps27 UIM-1–Ubiquitin complex

Journal of molecular graphics & modelling, 2014-02, Vol.47, p.44-61

2014

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Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12531-12543

2011

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Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models

Journal of computer-aided molecular design, 2011-10, Vol.25 (10), p.913-930

2011

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The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation

Journal of molecular modeling, 2017-03, Vol.23 (3), p.68-12, Article 68

2017

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Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials

Journal of chemical theory and computation, 2009-12, Vol.5 (12), p.3279-3298

2009

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Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites

Journal of catalysis, 2011-07, Vol.281 (2), p.212-221

2011

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Molecular Dynamics Simulation of 8-Oxoguanine Containing DNA Fragments Reveals Altered Hydration and Ion Binding Patterns

The journal of physical chemistry. B, 2010-04, Vol.114 (14), p.4789-4801

2010

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Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study

On the modularity of the intrinsic flexibility of the µ opioid receptor: a computational study

Investigation of ESIPT in a panel of chromophores presenting N-H∙∙∙N intramolecular hydrogen bonds

Description of non-covalent interactions in benzyl chalcocyanate crystals from smoothed Cromer–Mann electron density distribution functions

Comparison of reduced point charge models of proteins： Molecular Dynamics simulations of Ubiquitin

Reduced Point Charge Models of Proteins: Effect of Protein–Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems

Formation and structural, energetic and dynamic properties of cyclodextrin host tubes and included guest molecules

Recursive Partitioning for the Prediction of Cytochromes P450 2D6 and 1A2 Inhibition: Importance of the Quality of the Dataset

Structure-based identification of inhibitors disrupting the CD2–CD58 interactions

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction

A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method

Systematic hierarchical coarse-graining with the inverse Monte Carlo method

Computational simulations determining disulfonic stilbene derivative bioavailability within human serum albumin

A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions

Investigating cyclic peptides inhibiting CD2–CD58 interactions through molecular dynamics and molecular docking methods

Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor

Correction to A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method

Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics

Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: Application to the Vps27 UIM-1–Ubiquitin complex

Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications

Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models

The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation

Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials

Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites

Molecular Dynamics Simulation of 8-Oxoguanine Containing DNA Fragments Reveals Altered Hydration and Ion Binding Patterns

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