Taylor J. Santaloci

RINRUS: Residue Interaction Network ResidUe Selector

Nathan J. DeYonker, Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers et autres

RINRUS automatically builds QM-cluster models from PDB-formatted protein structures and prepares corresponding input files for quantum chemical software packages.

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RINRUS: Residue Interaction Network ResidUe Selector

Nathan J. DeYonker, Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers et autres

RINRUS automatically builds QM-cluster models from PDB-formatted protein structures and prepares corresponding input files for quantum chemical software packages.

us (code pays fourni par la source)

RINRUS: Residue Interaction Network ResidUe Selector

Nathan J. DeYonker, Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers et autres

RINRUS automatically builds QM-cluster models from PDB-formatted protein structures and prepares corresponding input files for quantum chemical software packages.

us (code pays fourni par la source)

Residue Interaction Network Residue Selector (RINRUS) v 1.0.0

Nathan J. DeYonker, Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers et autres

Residue Interaction Network-based ResidUe Selector (RINRUS) is a QM-cluster model building tool for biomolecular systems. Starting from a raw PDB file, after running a series of preparation tasks, the tool will select important residues for chemical reactions, and generate trimmed PDB files …

us (code pays fourni par la source)

Residue Interaction Network Residue Selector (RINRUS) v 1.0.0

Nathan J. DeYonker, Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers et autres

Residue Interaction Network-based ResidUe Selector (RINRUS) is a QM-cluster model building tool for biomolecular systems. Starting from a raw PDB file, after running a series of preparation tasks, the tool will select important residues for chemical reactions, and generate trimmed PDB files …

us (code pays fourni par la source)

RINRUS : A Toolkit for the Construction of Reproducible and Reliable QM ‐Cluster Models of Enzyme Active Sites

Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers, Taylor J. Santaloci et autres

ABSTRACT Effectively constructing an enzyme active site model is not only the most important task involved in quantum mechanical (QM) modeling of enzymes; it is also one of the most difficult. Without widely agreed‐upon standards for selecting, truncating, and constraining residues, QM‐cluster …

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Bioinspired room-temperature ionic liquids and GUMBOSs as enhanced emission tools for organic near-infrared dyes in aqueous media

Gagandeep Singh, Cameron Smith, Donovan Seth Darlington, Nicholas A. Kruse et autres

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RINRUS: A Toolkit for the Construction of Reproducible and Reliable QM-Cluster Models of Enzyme Active Sites

Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers, Taylor J. Santaloci et autres

Effectively constructing an enzyme active site model is not only the most important task involved in quantum mechanical (QM) modeling of enzymes, it is also one of the most difficult. Without widely agreed-upon standards for selecting, truncating and constraining residues, QM-cluster models …

us (code pays fourni par la source)

Electronically excited states of closed-shell azabenzene and purine anion structures: Is 2 D enough for dipole-bound excited states?

Taylor J. Santaloci, Ryan C. Fortenberry

Deprotonated azabenzene anions require dipole moments in their corresponding neutral radicals of more than 3.5 D in order to exhibit dipole-bound excited states (DBXSs). This is notably larger than the typical 2.0-2.5 D associated with such behavior. Similar computational analysis on deprotonated …

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Red-Shifting the Excitation Energy of Carbonic Acid Clusters Via Nonminimum Structures

Olivia G. Haney, Brent R. Westbrook, Taylor J. Santaloci, Ryan C. Fortenberry

Nonminimum carbonic acid clusters provide excitation energies and oscillator strengths in line with observed ice-phase UV absorptions better than traditional optimized minima. This equation-of-motion coupled cluster quantum chemical analysis on carbonic acid monomers and dimers shows that shifts to the dihedral angle …

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An automated quantum chemistry-driven, experimental characterization for high PCE donor–π–acceptor NIR molecular dyes

Taylor J. Santaloci, William E. Meador, Austin M. Wallace, E. Valencia et autres

A readily accessible dye molecule with potential properties well-beyond the state-of-the-art for dye-sensitized solar cells is realized from extensive quantum chemical characterization of nearly 8000 stochastically-derived novel molecules.

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Valence-, Dipole- and Quadropole-Bound Electronically Excited States of Closed-Shell Anions Formed by Deprotonation of Cyano- and Ethynyl-Disubstituted Polycyclic Aromatic Hydrocarbons

Marie E. Strauss, Taylor J. Santaloci, Ryan C. Fortenberry

Dicyano-functionalized benzene and naphthalene anion derivatives exhibit a relatively rich population of electronically excited states in stark contrast to many assumptions regarding the photophysics of anions in general. The present work has quantum chemically analyzed the potential electronically excited states of closed-shell …

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