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A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

Biophysical journal, 2014-08, Vol.107 (3), p.630-641

2014

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Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

PloS one, 2023-03, Vol.18 (3), p.e0283181-e0283181

2023

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Evaluation of polyanionic cyclodextrins as high affinity binding scaffolds for fentanyl

Scientific reports, 2023-02, Vol.13 (1), p.2680-2680, Article 2680

2023

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Shock Wave-Induced Damage of a Protein by Void Collapse

Biophysical journal, 2016-01, Vol.110 (1), p.147-156

2016

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Large-scale application of free energy perturbation calculations for antibody design

Scientific reports, 2022-07, Vol.12 (1), p.12489-12489, Article 12489

2022

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On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

Antibodies (Basel), 2022-08, Vol.11 (3), p.51

2022

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A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations

PloS one, 2015-04, Vol.10 (4), p.e0121092-e0121092

2015

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Quantifying Interactions of a Membrane Protein Embedded in a Lipid Nanodisc using Fluorescence Correlation Spectroscopy

Biophysical journal, 2014-01, Vol.106 (2), p.L05-L08

2014

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Fast Permeation of Small Ions in Carbon Nanotubes

Advanced science, 2021-02, Vol.8 (3), p.2001802-n/a

2021

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Dynamic Force Spectroscopy of Parallel Individual Mucin1-Antibody Bonds

Proceedings of the National Academy of Sciences - PNAS, 2005-11, Vol.102 (46), p.16638-16643

2005

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Multiframe Imaging of Micron and Nanoscale Bubble Dynamics

Nano letters, 2022-02, Vol.22 (3), p.1053-1058

2022

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Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation−π Interaction, and Confinement

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1596-1605

2021

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Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

The Journal of chemical physics, 2016-10, Vol.145 (15), p.154501-154501

2016

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Damage to Polystyrene Polymer Film by Shock Wave Induced Bubble Collapse

The journal of physical chemistry. B, 2020-08, Vol.124 (34), p.7494-7499

2020

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Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide

PloS one, 2013-06, Vol.8 (6), p.e66187-e66187

2013

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The Role of Ligand–Ligand Interactions in Multimodal Ligand Conformational Equilibria and Surface Pattern Formation

Langmuir, 2020-08, Vol.36 (31), p.9054-9063

2020

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Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1866-1881

2020

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Conformational Equilibria of Multimodal Chromatography Ligands in Water and Bound to Protein Surfaces

The journal of physical chemistry. B, 2019-06, Vol.123 (23), p.4833-4843

2019

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Countermeasures for Preventing and Treating Opioid Overdose

Clinical pharmacology and therapeutics, 2021-03, Vol.109 (3), p.578-590

2021

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A Bimodal Distribution of Two Distinct Categories of Intrinsically Disordered Structures with Separate Functions in FG Nucleoporins

Molecular & cellular proteomics, 2010-10, Vol.9 (10), p.2205-2224

2010

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Formation of Ligand Clusters on Multimodal Chromatographic Surfaces

Langmuir, 2019-12, Vol.35 (51), p.16770-16779

2019

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Dynamics of Protamine 1 Binding to Single DNA Molecules

The Journal of biological chemistry, 2003-10, Vol.278 (43), p.42403-42408

2003

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Sequence, structure prediction, and epitope analysis of the polymorphic membrane protein family in Chlamydia trachomatis

PloS one, 2024-06, Vol.19 (6), p.e0304525

2024

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Salt Solutions in Carbon Nanotubes: The Role of Cation−π Interactions

Journal of physical chemistry. C, 2016-04, Vol.120 (13), p.7332-7338

2016

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Behavior of Water Near Multimodal Chromatography Ligands and Its Consequences for Modulating Protein–Ligand Interactions

The journal of physical chemistry. B, 2021-06, Vol.125 (23), p.6112-6120

2021

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A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

Evaluation of polyanionic cyclodextrins as high affinity binding scaffolds for fentanyl

Shock Wave-Induced Damage of a Protein by Void Collapse

Large-scale application of free energy perturbation calculations for antibody design

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations

Quantifying Interactions of a Membrane Protein Embedded in a Lipid Nanodisc using Fluorescence Correlation Spectroscopy

Fast Permeation of Small Ions in Carbon Nanotubes

Dynamic Force Spectroscopy of Parallel Individual Mucin1-Antibody Bonds

Multiframe Imaging of Micron and Nanoscale Bubble Dynamics

Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation−π Interaction, and Confinement

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

Damage to Polystyrene Polymer Film by Shock Wave Induced Bubble Collapse

Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide

The Role of Ligand–Ligand Interactions in Multimodal Ligand Conformational Equilibria and Surface Pattern Formation

Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model

Conformational Equilibria of Multimodal Chromatography Ligands in Water and Bound to Protein Surfaces

Countermeasures for Preventing and Treating Opioid Overdose

A Bimodal Distribution of Two Distinct Categories of Intrinsically Disordered Structures with Separate Functions in FG Nucleoporins

Formation of Ligand Clusters on Multimodal Chromatographic Surfaces

Dynamics of Protamine 1 Binding to Single DNA Molecules

Sequence, structure prediction, and epitope analysis of the polymorphic membrane protein family in Chlamydia trachomatis

Salt Solutions in Carbon Nanotubes: The Role of Cation−π Interactions

Behavior of Water Near Multimodal Chromatography Ligands and Its Consequences for Modulating Protein–Ligand Interactions

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