Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation

Molecular dynamics simulations reveal phosphorylation-induced conformational dynamics of the fibroblast growth factor receptor 1 kinase

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Prediction of Rab5B inhibitors through integrative in silico techniques

(2023) Dharmendra Kashyap et al.   MOLECULAR DIVERSITY

Decoding the Host–Parasite Protein Interactions Involved in Cerebral Malaria Through Glares of Molecular Dynamics Simulations

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Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1

(2022) Md Fulbabu Sk et al.   ACS Omega

Phosphorylation-Induced Conformational Dynamics and Inhibition of Janus Kinase 1 by Suppressors of Cytokine Signaling 1

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webPSN v2.0: a webserver to infer fingerprints of structural communication in biomacromolecules

(2020) Angelo Felline et al.   NUCLEIC ACIDS RESEARCH

Plasticity of the 340-Loop in Influenza Neuraminidase Offers New Insight for Antiviral Drug Development

(2020) Nanyu Han et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Generalized Born Implicit Solvent Models for Biomolecules

(2019) Alexey V. Onufriev et al.   Annual Review of Biophysics

Structural restrictions for influenza neuraminidase activity promote adaptation and diversification

(2019) Hao Wang et al.   Nature Microbiology

Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase

(2019) Chonnikan Hanpaibool et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Screening for Neuraminidase Inhibitor Resistance Markers among Avian Influenza Viruses of the N4, N5, N6, and N8 Neuraminidase Subtypes

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

A 3D-RISM/RISM study of the oseltamivir binding efficiency with the wild-type and resistance-associated mutant forms of the viral influenza B neuraminidase

(2015) Jiraphorn Phanich et al.   PROTEIN SCIENCE

Structure of Influenza Virus N7: the Last Piece of the Neuraminidase "Jigsaw" Puzzle

(2014) X. Sun et al.   JOURNAL OF VIROLOGY

Characterization of two distinct neuraminidases from avian-origin human-infecting H7N9 influenza viruses

(2013) Yan Wu et al.   CELL RESEARCH

Normal mode analysis based on an elastic network model for biomolecules in the Protein Data Bank, which uses dihedral angles as independent variables

(2013) Hiroshi Wako et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Functional and Structural Analysis of Influenza Virus Neuraminidase N3 Offers Further Insight into the Mechanisms of Oseltamivir Resistance

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Origin and diversity of novel avian influenza A H7N9 viruses causing human infection: phylogenetic, structural, and coalescent analyses

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The genesis and source of the H7N9 influenza viruses causing human infections in China

(2013) Tommy Tsan-Yuk Lam et al.   NATURE

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Crystal structures of two subtype N10 neuraminidase-like proteins from bat influenza A viruses reveal a diverged putative active site

(2012) X. Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structural and functional characterization of neuraminidase-like molecule N10 derived from bat influenza A virus

(2012) Q. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Influenza neuraminidase

(2011) Gillian M. Air   Influenza and Other Respiratory Viruses

Mechanism of 150-cavity formation in influenza neuraminidase

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

A Live Attenuated H7N7 Candidate Vaccine Virus Induces Neutralizing Antibody That Confers Protection from Challenge in Mice, Ferrets, and Monkeys

(2010) J.-Y. Min et al.   JOURNAL OF VIROLOGY

Structures of influenza A proteins and insights into antiviral drug targets

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

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(2010) N. Gibbens   VETERINARY RECORD

Infiltration of Water Molecules into the Oseltamivir-Binding Site of H274Y Neuraminidase Mutant Causes Resistance to Oseltamivir

(2009) Jin Woo Park et al.   Journal of Chemical Information and Modeling

Emergence and pandemic potential of swine-origin H1N1 influenza virus

(2009) Gabriele Neumann et al.   NATURE

Computational studies of H5N1 influenza virus resistance to oseltamivir

(2009) Nick X. Wang et al.   PROTEIN SCIENCE

Source of oseltamivir resistance in avian influenza H5N1 virus with the H274Y mutation

(2008) Maturos Malaisree et al.   AMINO ACIDS