Plasticity of 150-Loop in Influenza Neuraminidase Explored by Hamiltonian Replica Exchange Molecular Dynamics Simulations

Exploring the Mechanism of Zanamivir Resistance in a Neuraminidase Mutant: A Molecular Dynamics Study

(2012) Nanyu Han et al.   PLoS One

H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis

(2012) Erhard van der Vries et al.   PLoS Pathogens

Novel Genotyping and Quantitative Analysis of Neuraminidase Inhibitor Resistance-Associated Mutations in Influenza A Viruses by Single-Nucleotide Polymorphism Analysis

(2011) Susu Duan et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Influenza A Virus N5 Neuraminidase Has an Extended 150-Cavity

(2011) M. Wang et al.   JOURNAL OF VIROLOGY

Mechanism of 150-cavity formation in influenza neuraminidase

(2011) Rommie E. Amaro et al.   Nature Communications

POVME: An algorithm for measuring binding-pocket volumes

(2010) Jacob D. Durrant et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The 2009 pandemic H1N1 neuraminidase N1 lacks the 150-cavity in its active site

(2010) Qing Li et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Structures of influenza A proteins and insights into antiviral drug targets

(2010) Kalyan Das et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase

(2010) Santosh Rudrawar et al.   Nature Communications

Dissociation aided and side chain sampling enhanced Hamiltonian replica exchange

(2009) Yuguang Mu   JOURNAL OF CHEMICAL PHYSICS

Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids fromAlpinia katsumadai

(2009) Ulrike Grienke et al.   JOURNAL OF MEDICINAL CHEMISTRY

Characterizing Loop Dynamics and Ligand Recognition in Human- and Avian-Type Influenza Neuraminidases via Generalized Born Molecular Dynamics and End-Point Free Energy Calculations

(2009) Rommie E. Amaro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Emergence and pandemic potential of swine-origin H1N1 influenza virus

(2009) Gabriele Neumann et al.   NATURE

Attacking the flu: New prospects for the rational design of antivirals

(2009) Estanislao Nistal-Villán et al.   NATURE MEDICINE

CS-8958, a Prodrug of the New Neuraminidase Inhibitor R-125489, Shows Long-Acting Anti-Influenza Virus Activity

(2008) M. Yamashita et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Novel Druggable Hot Spots in Avian Influenza Neuraminidase H5N1 Revealed by Computational Solvent Mapping of a Reduced and Representative Receptor Ensemble

(2008) Melissa R. Landon et al.   Chemical Biology & Drug Design

Reversible folding simulation by hybrid Hamiltonian replica exchange

(2008) Weixin Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations

(2008) Ricky Chachra et al.   Journal of Chemical Theory and Computation

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Ensemble-Based Virtual Screening Reveals Potential Novel Antiviral Compounds for Avian Influenza Neuraminidase

(2008) Lily S. Cheng et al.   JOURNAL OF MEDICINAL CHEMISTRY