Model-driven triboelectric sensors for multidimensional tactile perception

S Hu, W Lu, H Li, X Shi, Z Peng, X Cao - Nano Energy, 2023 - Elsevier
Tactile perception, as a key sensory function for environment awareness, has been the
subject of extensive scientific research and technological application, producing artificial …

Combining machine learning with structure-based protein design to predict and engineer post-translational modifications of proteins

M Ertelt, VK Mulligan, JB Maguire… - PLOS Computational …, 2024 - journals.plos.org
Post-translational modifications (PTMs) of proteins play a vital role in their function and
stability. These modifications influence protein folding, signaling, protein-protein …

Modeling membrane geometries implicitly in Rosetta

H Woods, JK Leman, J Meiler - Protein Science, 2024 - Wiley Online Library
Interactions between membrane proteins (MPs) and lipid bilayers are critical for many
cellular functions. In the Rosetta molecular modeling suite, the implicit membrane energy …

Interpreting the molecular mechanisms of disease variants in human transmembrane proteins

JKS Tiemann, H Zschach, K Lindorff-Larsen, A Stein - Biophysical Journal, 2023 - cell.com
Next-generation sequencing of human genomes reveals millions of missense variants,
some of which may lead to loss of protein function and ultimately disease. Here, we …

How is Big Data reshaping preclinical aging research?

ME Fernandez, J Martinez-Romero, MA Aon, M Bernier… - Lab Animal, 2023 - nature.com
The exponential scientific and technological progress during the past 30 years has favored
the comprehensive characterization of aging processes with their multivariate nature …

Implicit model to capture electrostatic features of membrane environment

R Samanta, JJ Gray - PLOS Computational Biology, 2024 - journals.plos.org
Membrane protein structure prediction and design are challenging due to the complexity of
capturing the interactions in the lipid layer, such as those arising from electrostatics …

NMR and Docking Calculations Reveal Novel Atomistic Selectivity of a Synthetic High-Affinity Free Fatty Acid vs. Free Fatty Acids in Sudlow's Drug Binding Sites in …

T Venianakis, A Primikyri, T Opatz, S Petry… - Molecules, 2023 - mdpi.com
Saturation transfer difference (STD), inter-ligand NOEs (INPHARMA NMR), and docking
calculations are reported for investigating specific binding sites of the high-affinity synthetic 7 …

Growing Glycans in Rosetta: Accurate de novo glycan modeling, density fitting, and rational sequon design

J Adolf-Bryfogle, JW Labonte, JC Kraft, M Shapovalov… - Biorxiv, 2021 - biorxiv.org
Carbohydrates and glycoproteins modulate key biological functions. Computational
approaches inform function to aid in carbohydrate structure prediction, structure …

MHCEpitopeEnergy, a flexible Rosetta-based biotherapeutic deimmunization platform

BJ Yachnin, VK Mulligan, SD Khare… - Journal of chemical …, 2021 - ACS Publications
As non-“self” macromolecules, biotherapeutics can trigger an immune response that can
reduce drug efficacy, require patients to be taken off therapy, or even cause life-threatening …

An updated tutorial on reproducible PyPI applications for advancing chemometrics and boosting learner motivation

Y Takefuji - Chemometrics and Intelligent Laboratory Systems, 2023 - Elsevier
Context Programming, particularly with the widely-used scripting language Python, is a
powerful tool for expressing ideas in science and technology. PyPI, or the Python Package …