Exact(15)
Hydrogen, missing atoms, bonds and charges were computed through Maestro [Schrodinger Release 2015-1: Maestro, version 10.1, Schrodinger, LLC, New York, 2015].
The preparation of the original PDB files was conducted by assigning bond orders, adding explicit hydrogens, creating zero-order bonds to metals, and converting selenomethionines to methionines using the Protein Preparation Wizard in Maestro (version 9.1) [47].
In-silico docking studies were performed using Glide 5.9 [16] running on maestro version 9.4, to investigate the exact binding mode of most active compound in NNIBP (Non-Nucleoside Inhibitory Binding Pocket) of HIV-1 RT [17].
Molecular docking studies were carried to identify the binding affinities and interaction between the inhibitors and the target proteins (Mono Amine Oxidase) MAO-A and MAO-B using Glide software (Schrodinger Inc. U.S.A.- Maestro version 10.2).
The protein structure in the PDB entry 2GV6 was prepared using the protein preparation wizard in the Schrödinger software graphical user interface Maestro (version 8.5).
Image processing was performed with Maestro version 2.0.2 and Photoshop.
Similar(45)
Acquired fluorescence images were displayed and processed by Maestro software (Version 2.10.0).
Crystallographic water molecules were removed from all structures prior to solvation using Schrodinger's Maestro tool, version 8.5 or 9.1, as distributed in the Desmond software package.
The PFTase crystal structure was prepared using the default settings in the protein preparation wizard as part of the Maestro (Schrodinger, version 9.3) package.
Indeed it is, and this particular RR guru will never forget listening to electronic maestro Philip Jeck's deconstructed version as an opener for Jah Wobble's magnificent Fly tour.
Energy minimisations were performed for 51, 52 and 53 using Maestro molecular modelling software (version 9.0 Schrodinger).
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