Works (12)
Updated: October 27th, 2024 05:04
2024 article
Exploration of Tertiary Structure in Sequence-Defined Polymers Using Molecular Dynamics Simulations
Torkelson, K., & Pfaendtner, J. (2024, September 18). BIOMACROMOLECULES, Vol. 9.
Sources: Web Of Science, NC State University Libraries
Added: September 30, 2024
2024 article
High-Throughput Computational Screening of Solid-Binding Peptides
Qi, X., & Pfaendtner, J. (2024, March 19). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol. 3.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 8, 2024
2024 article
Hydrophobic Residues Promote Interfacial Activation of <i>Candida rugosa</i> Lipase: A Study of Rotational Dynamics
Waggett, A., & Pfaendtner, J. (2024, August 14). LANGMUIR, Vol. 8.
Sources: Web Of Science, NC State University Libraries
Added: August 26, 2024
2024 article
Molecular Driving Forces in the Self-Association of Silaffin Peptide R5 from MD Simulations
Mao, C. M., Sampath, J., & Pfaendtner, J. (2024, May 14). CHEMBIOCHEM, Vol. 5.
open access via doi.org (publisher)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: May 28, 2024
2024 journal article
Rational Design of Novel Biomimetic Sequence-Defined Polymers for Mineralization Applications
CHEMISTRY OF MATERIALS, 36(2), 786–794.
Sources: Web Of Science, NC State University Libraries
Added: February 12, 2024
2024 journal article
Reaction Pathway Analysis of PET Deconstruction via Methanolysis and Tertiary Amine Catalysts
JOURNAL OF PHYSICAL CHEMISTRY A, 128(29), 5883–5891.
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 5, 2024
2024 article
Thermodynamic Analysis of Silk Fibroin-Graphite Hybrid Materials and Their Morphology
Zorman, M., Phillips, C., Shi, C., Zhang, S., De Yoreo, J., & Pfaendtner, J. (2024, February 29). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 2.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 1, 2024
2024 journal article
Two-dimensional silk
SCIENCE ADVANCES, 10(38).
Sources: Web Of Science, NC State University Libraries
Added: October 21, 2024
2023 journal article
Role of Surface Features on the Initial Dissolution of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study
ACS NANO, 17(22), 22371–22387.
author keywords: hybrid perovskite; MAPbI(3) HOIP; ab initio molecular dynamics; perovskite degradation; perovskite dissolution; interfaces
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: December 11, 2023
2020 journal article
Enhanced Activity and Stability of Acidothermus cellulolyticus Endoglucanase 1 in Ionic Liquids via Engineering Active Site Residues and Non-Native Disulfide Bridges
ACS Sustainable Chemistry & Engineering, 8(30), 11299–11307.
TL;DR:
The rational mutagenesis and engineering of endoglucanase 1 from Acidothermus cellulolyticus, an industrially relevant cellulase, for improved biomass conversion in ionic liquids is reported.
(via Semantic Scholar)
Source: ORCID
Added: August 31, 2023
2018 journal article
Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions
Molecular Systems Design & Engineering, 3(1), 253–263.
TL;DR:
A method of developing predictive models of viscosity for ionic liquids (ILs) using publicly available data in the ILThermo database and the open-source software toolkits PyChem, RDKit, and SciKit-Learn to evaluate its efficacy in a general-purpose setting.
(via Semantic Scholar)
Source: ORCID
Added: August 31, 2023
2016 journal article
Kinetics and mechanism of ionic-liquid induced protein unfolding: application to the model protein HP35
Molecular Systems Design & Engineering, 1(4), 382–390.
TL;DR:
An approach to quantify protein unfolding times using molecular simulation in a greatly accelerated manner compared to standard MD simulations, showing up to 400 fold speed increases, should be appropriate for a wide range of protein unfolding simulations in the future.
(via Semantic Scholar)
Source: ORCID
Added: August 31, 2023
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