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Glycomaterials Chronicles

Explore curated research chronicles, originating experimental data, spectral analysis, and related open-access publications across carbohydrate materials research.

Open Access publications hosted on VTechWorks
In-House Research
<p>Simulation of Vibrational Circular Dichroism Spectra Using Second-Order M&oslash;ller&minus;Plesset Perturbation Theory and Configuration Interaction Doubles</p>

Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller−Plesset Perturbation Theory and Configuration Interaction Doubles

Brendan M. Shumberger and T. Daniel Crawford

Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United State...

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In-House Research
<p>Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order M&oslash;ller&minus;Plesset Perturbation Theory</p>

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller−Plesset Perturbation Theory

Brendan M. Shumberger, Kirk C. Pearce, and T. Daniel Crawford

Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United State...

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In-House Research
<p>Evidence of bidirectional transmembrane signaling by the sensor histidine kinase GacS from Pseudomonas aeruginosa</p>

Evidence of bidirectional transmembrane signaling by the sensor histidine kinase GacS from Pseudomonas aeruginosa

Safoura Salar, Steve Silletti, Florian D. Schubot

Department of Chemistry and Biochemistry, University of California, San Diego, C...

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In-House Research
<p>Anti-lung cancer activities of polysaccharides from Laminaria japonica: Network pharmacology and structural insights</p>

Anti-lung cancer activities of polysaccharides from Laminaria japonica: Network pharmacology and structural insights

Weihua Jin, Chenghui Lu, Lin Sun, Jing Hou, Zhongshan Zhang, Sanying Wang, Fumin...

Department of Chemical and Biological Engineering, Center for Biotechnology and ...

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In-House Research
<p>Binding free energy analysis of galectin‐3 natural ligands and synthetic inhibitors</p>

Binding free energy analysis of galectin‐3 natural ligands and synthetic inhibitors

Luke Newman, Valerie Vaissier Welborn

Macromolecules Innovation Institute, Virginia Tech, Blacksburg, Virginia, USA; D...

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In-House Research
<p>TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning</p>

TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning

Yunrui Li, Hao Xu, Ambrish Kumar, Duo-Sheng Wang, Christian Heiss, Parastoo Azad...

Department of Chemistry, Boston College, Chestnut Hill, MA, USA.; Department of ...

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In-House Research
<p>Is AMOEBA a Good Force Field for Molecular Dynamics Simulations of Carbohydrates?</p>

Is AMOEBA a Good Force Field for Molecular Dynamics Simulations of Carbohydrates?

Mawuli Deegbey, Ethan W. Sumner, Valerie Vaissier Welborn

Macromolecules Innovation Institute, Virginia Tech, Blacksburg, Virginia 24061, ...

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In-House Research
<p>Computationally guided conversion of the specificity of E-selectin to mimic that of Siglec-8</p>

Computationally guided conversion of the specificity of E-selectin to mimic that of Siglec-8

Xiaocong Wang, Melinda S. Hanes, Richard D. Cummings, and Robert J. Woods 

Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Hua...

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