Effects of Water Models on Binding Affinity: Evidence from All-Atom Simulation of Binding of Tamiflu to A/H5N1 Neuraminidase

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

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand binding to protein-binding pockets with wet and dry regions

(2011) L. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Top Leads for Swine Influenza A/H1N1 Virus Revealed by Steered Molecular Dynamics Approach

(2010) Binh Khanh Mai et al.   Journal of Chemical Information and Modeling

Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact

(2010) Petra Florová et al.   Journal of Chemical Theory and Computation

DNA Duplex Stability: The Role of Preorganized Electrostatics

(2010) Urban Bren et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal

(2009) Zhongqiao Hu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of the Water Content in Protein Binding Sites

(2009) Julien Michel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

MKTOP: a program for automatic construction of molecular topologies

(2008) André A. S. T. Ribeiro et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants

(2008) Patrick J. Collins et al.   NATURE