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Orientational relaxation of water trapped inside C60 fullerenes

Chemical physics letters, 2012-05, Vol.534, p.38-42

Bucher, Denis

2012

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Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

Journal of chemical theory and computation, 2014-07, Vol.10 (7), p.2677-2689

2014

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Dissociation of NaCl in water from ab initio molecular dynamics simulations

The Journal of chemical physics, 2010-03, Vol.132 (11), p.114510-114510-8

2010

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Membranes serve as allosteric activators of phospholipase A₂, enabling it to extract, bind, and hydrolyze phospholipid substrates

Proceedings of the National Academy of Sciences - PNAS, 2015-02, Vol.112 (6), p.E516-E525

2015

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Induced Fit or Conformational Selection? The Role of the Semi-closed State in the Maltose Binding Protein

Biochemistry (Easton), 2011-12, Vol.50 (48), p.10530-10539

2011

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Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation

Nature communications, 2022-04, Vol.13 (1), p.1826-1826, Article 1826

2022

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On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

Journal of chemical theory and computation, 2011-04, Vol.7 (4), p.890-897

2011

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Accessing a hidden conformation of the maltose binding protein using accelerated molecular dynamics

PLoS computational biology, 2011-04, Vol.7 (4), p.e1002034-e1002034

2011

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Importance of water polarization for ion permeation in narrow pores

Chemical physics letters, 2009-07, Vol.477 (1), p.207-210

2009

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Crystal structure of adenosine A2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction

Communications chemistry, 2023-06, Vol.6 (1), p.106-106, Article 106

2023

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Ab Initio Study of Water Polarization in the Hydration Shell of Aqueous Hydroxide: Comparison between Polarizable and Nonpolarizable Water Models

Journal of chemical theory and computation, 2010-09, Vol.6 (9), p.2888-2895

2010

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Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods

Journal of chemical information and modeling, 2018-03, Vol.58 (3), p.692-699

2018

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Fluoroketone Inhibition of Ca2+-Independent Phospholipase A2 through Binding Pocket Association Defined by Hydrogen/Deuterium Exchange and Molecular Dynamics

Journal of the American Chemical Society, 2012-12, Vol.135 (4), p.1330-1337

2012

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Polarization of Water in the First Hydration Shell of K+ and Ca2+ Ions

The journal of physical chemistry. B, 2008-09, Vol.112 (35), p.10786-10790

2008

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Mechanistic Implications of Reductive Co–C Bond Cleavage in B12-Dependent Methylmalonyl CoA Mutase

The journal of physical chemistry. B, 2019-03, Vol.123 (10), p.2210-2216

2019

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Insertion of the Ca²⁺-independent phospholipase A₂ into a phospholipid bilayer via coarse-grained and atomistic molecular dynamics simulations

PLoS computational biology, 2013, Vol.9 (7), p.e1003156-e1003156

2013

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Mechanistic Implications of Reductive Co-C Bond Cleavage in B 12 -Dependent Methylmalonyl CoA Mutase

The journal of physical chemistry. B, 2019-03, Vol.123 (10), p.2210-2216

2019

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Molecular simulations of ion channels: a quantum chemist's perspective

The Journal of general physiology, 2010-06, Vol.135 (6), p.549-554

2010

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Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

Biophysical journal, 2010-05, Vol.98 (10), p.L47-L49

2010

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The Elusive 5′-Deoxyadenosyl Radical in Coenzyme-B 12 -Mediated Reactions

Journal of the American Chemical Society, 2012-01, Vol.134 (3), p.1591-1599

2012

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Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

The journal of physical chemistry. B, 2004-07, Vol.108 (30), p.11139-11149

2004

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The Protonation State of the Glu-71/Asp-80 Residues in the KcsA Potassium Channel: A First-Principles QM/MM Molecular Dynamics Study

Biophysical journal, 2007-10, Vol.93 (7), p.2315-2324

2007

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Orientational relaxation of water trapped inside C60 fullerenes

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

Dissociation of NaCl in water from ab initio molecular dynamics simulations

Membranes serve as allosteric activators of phospholipase A₂, enabling it to extract, bind, and hydrolyze phospholipid substrates

Induced Fit or Conformational Selection? The Role of the Semi-closed State in the Maltose Binding Protein

Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

Discovery and Optimization of Orally Bioavailable Phthalazone and Cinnolone Carboxylic Acid Derivatives as S1P2 Antagonists against Fibrotic Diseases

Accessing a hidden conformation of the maltose binding protein using accelerated molecular dynamics

Importance of water polarization for ion permeation in narrow pores

Crystal structure of adenosine A2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction

Ab Initio Study of Water Polarization in the Hydration Shell of Aqueous Hydroxide: Comparison between Polarizable and Nonpolarizable Water Models

Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods

Fluoroketone Inhibition of Ca2+-Independent Phospholipase A2 through Binding Pocket Association Defined by Hydrogen/Deuterium Exchange and Molecular Dynamics

Polarization of Water in the First Hydration Shell of K+ and Ca2+ Ions

Mechanistic Implications of Reductive Co–C Bond Cleavage in B12-Dependent Methylmalonyl CoA Mutase

Insertion of the Ca²⁺-independent phospholipase A₂ into a phospholipid bilayer via coarse-grained and atomistic molecular dynamics simulations

Mechanistic Implications of Reductive Co-C Bond Cleavage in B 12 -Dependent Methylmalonyl CoA Mutase

Molecular simulations of ion channels: a quantum chemist's perspective

Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

Optimization of Selectivity and Pharmacokinetic Properties of Salt‑Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312

The Elusive 5′-Deoxyadenosyl Radical in Coenzyme-B 12 -Mediated Reactions

Discovery of Clinical Candidate GLPG3970: A Potent and Selective Dual SIK2/SIK3 Inhibitor for the Treatment of Autoimmune and Inflammatory Diseases

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

The Protonation State of the Glu-71/Asp-80 Residues in the KcsA Potassium Channel: A First-Principles QM/MM Molecular Dynamics Study

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