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

Structural fluctuation of proteins induced by thermodynamic perturbation

(2015) Fumio Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of binding free energy of short double stranded oligonucleotides using MM/3D-RISM-KH approach

(2015) Joshy P. Yesudas et al.   JOURNAL OF MOLECULAR LIQUIDS

WHO recommendations for the viruses used in the 2013–2014 Northern Hemisphere influenza vaccine: Epidemiology, antigenic and genetic characteristics of influenza A(H1N1)pdm09, A(H3N2) and B influenza viruses collected from October 2012 to January 2013

(2014) Ian G. Barr et al.   VACCINE

Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations

(2013) Peichen Pan et al.   ANTIVIRAL RESEARCH

Neuraminidase inhibitors for influenza B virus infection: Efficacy and resistance

(2013) Andrew J. Burnham et al.   ANTIVIRAL RESEARCH

Analysis and Assay of Oseltamivir-Resistant Mutants of Influenza Neuraminidase via Direct Observation of Drug Unbinding and Rebinding in Simulation

(2013) Christopher J. Woods et al.   BIOCHEMISTRY

Structural fluctuation of protein in water around its native state: A new statistical mechanics formulation

(2013) Bongsoo Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity

(2013) Christopher J. Woods et al.   Scientific Reports

Long Time Scale GPU Dynamics Reveal the Mechanism of Drug Resistance of the Dual Mutant I223R/H275Y Neuraminidase from H1N1-2009 Influenza Virus

(2012) Christopher J. Woods et al.   BIOCHEMISTRY

Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase

(2012) Lin Li et al.   Journal of Chemical Information and Modeling

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

Study of Tamiflu Sensitivity to Variants of A/H5N1 Virus Using Different Force Fields

(2011) Trang Truc Nguyen et al.   Journal of Chemical Information and Modeling

Association Thermodynamics and Conformational Stability of β-Sheet Amyloid β(17-42) Oligomers: Effects of E22Q (Dutch) Mutation and Charge Neutralization

(2010) Nikolay Blinov et al.   BIOPHYSICAL JOURNAL

Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

(2010) Tyler Luchko et al.   Journal of Chemical Theory and Computation

Molecular studies of influenza B virus in the reverse genetics era

(2010) D. Jackson et al.   JOURNAL OF GENERAL VIROLOGY

Structural and Functional Basis of Resistance to Neuraminidase Inhibitors of Influenza B Viruses

(2010) Aaron J. Oakley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations

(2010) Dabo Pan et al.   JOURNAL OF MOLECULAR MODELING

An Accurate Prediction of Hydration Free Energies by Combination of Molecular Integral Equations Theory with Structural Descriptors

(2010) Ekaterina L. Ratkova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An MM/3D-RISM Approach for Ligand Binding Affinities

(2010) Samuel Genheden et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Transport through the Influenza A M2 Channel: Three-Dimensional Reference Interaction Site Model Study

(2010) Saree Phongphanphanee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular prediction of oseltamivir efficiency against probable influenza A (H1N1-2009) mutants: molecular modeling approach

(2009) Thanyada Rungrotmongkol et al.   AMINO ACIDS

How does each substituent functional group of oseltamivir lose its activity against virulent H5N1 influenza mutants?

(2009) Thanyada Rungrotmongkol et al.   BIOPHYSICAL CHEMISTRY

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

(2008) Maturos Malaisree et al.   AMINO ACIDS

Molecular Recognition in Biomolecules Studied by Statistical-Mechanical Integral-Equation Theory of Liquids

(2008) Norio Yoshida et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Proton Exclusion of Aquaporins:  A Statistical Mechanics Study

(2008) Saree Phongphanphanee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding of known drug-target interactions in the catalytic pocket of neuraminidase subtype N1

(2008) Maturos Malaisree et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

A comparison of the effectiveness of zanamivir and oseltamivir for the treatment of influenza A and B

(2007) Naoki Kawai et al.   JOURNAL OF INFECTION