Computational Study for the Unbinding Routes of β-N-Acetyl-d-Hexosaminidase Inhibitor: Insight from Steered Molecular Dynamics Simulations

Insights into the structure-affinity relationships and solvation effects between OfHex1 and inhibitors using molecular dynamics simulations

(2019) Song Hu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Steered molecular dynamics simulations for uncovering the molecular mechanisms of drug dissociation and for drug screening: A test on the focal adhesion kinase

(2018) Chung F. Wong   JOURNAL OF COMPUTATIONAL CHEMISTRY

Insulin mimetic peptide S371 folds into a helical structure

(2017) Hossein Mohammadiarani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exploring NAG-thiazoline and its derivatives as inhibitors of chitinolytic β-acetylglucosaminidases

(2014) Tian Liu et al.   FEBS LETTERS

Impact of interfacial high-density water layer on accurate estimation of adsorption free energy by Jarzynski's equality

(2014) Zhisen Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two β-GlcNAcase homologs

(2014) Tian Liu et al.   Scientific Reports

Effect of mutation at the interface of Trp-repressor dimeric protein: a steered molecular dynamics simulation

(2013) German Miño et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

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

A steered molecular dynamics mediated hit discovery for histone deacetylases

(2013) Subha Kalyaanamoorthy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

CAVER 3.0: A Tool for the Analysis of Transport Pathways in Dynamic Protein Structures

(2012) Eva Chovancova et al.   PLoS Computational Biology

Active-pocket size differentiating insectile from bacterial chitinolytic β-N-acetyl-D-hexosaminidases

(2011) Tian Liu et al.   BIOCHEMICAL JOURNAL

β-N-Acetylhexosaminidase: What's in a name…?

(2010) Kristýna Slámová et al.   BIOTECHNOLOGY ADVANCES

Structural Determinants of an Insect β-N-Acetyl-d-hexosaminidase Specialized as a Chitinolytic Enzyme

(2010) Tian Liu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Single-Molecule Pulling Simulations Can Discern Active from Inactive Enzyme Inhibitors

(2010) Francesco Colizzi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Drug discovery: Pulled from a protein's embrace

(2010) William L. Jorgensen   NATURE

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Phylogenetic analyses suggest multiple changes of substrate specificity within the Glycosyl hydrolase 20 family

(2008) Jari Intra et al.   BMC EVOLUTIONARY BIOLOGY

TMG-chitotriomycin, an Enzyme Inhibitor Specific for Insect and Fungal β-N-Acetylglucosaminidases, Produced by ActinomyceteStreptomyces anulatusNBRC 13369

(2008) Hirokazu Usuki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY