Journal of chemical theory and computation
Apr 11, 2024
The Protein Structure Transformer (PeSTo), a geometric transformer, has exhibited exceptional performance in predicting protein-protein binding interfaces and distinguishing interfaces with nucleic acids, lipids, small molecules, and ions. In this st...
Journal of chemical theory and computation
Mar 19, 2024
The ordered assembly of Tau protein into filaments characterizes Alzheimer's and other neurodegenerative diseases, and thus, stabilization of Tau protein is a promising avenue for tauopathies therapy. To dissect the underlying aggregation mechanisms ...
Journal of chemical theory and computation
Feb 23, 2024
Time-lagged independent component analysis (tICA) and the Markov state model (MSM) have been extensively employed for extracting conformational dynamics and kinetic community networks from unbiased trajectory ensembles. However, these techniques may ...
Journal of chemical theory and computation
Jan 12, 2024
Protein thermodynamics is intimately tied to biological function and can enable processes such as signal transduction, enzyme catalysis, and molecular recognition. The relative free energies of conformations that contribute to these functional equili...
Journal of chemical theory and computation
Jan 11, 2024
With the ongoing development of peptide self-assembling materials, there is growing interest in exploring novel functional peptide sequences. From short peptides to long polypeptides, as the functionality increases, the sequence space is also expandi...
Journal of chemical theory and computation
Jan 9, 2024
Molecular dynamics simulations produce trajectories that correspond to vast amounts of structure when exploring biochemical processes. Extracting valuable information, e.g., important intermediate states and collective variables (CVs) that describe t...
Journal of chemical theory and computation
Nov 8, 2023
Flexible modeling of the protein-ligand complex structure is a fundamental challenge for in silico drug development. Recent studies have improved commonly used docking tools by incorporating extra-deep learning-based steps. However, such strategies l...
Journal of chemical theory and computation
Oct 26, 2023
Modern therapeutic development often involves several stages that are interconnected, and multiple iterations are usually required to bring a new drug to the market. Computational approaches have increasingly become an indispensable part of helping r...
Journal of chemical theory and computation
Aug 8, 2023
Explainable and interpretable unsupervised machine learning helps one to understand the underlying structure of data. We introduce an ensemble analysis of machine learning models to consolidate their interpretation. Its application shows that restric...
Journal of chemical theory and computation
Aug 1, 2023
The design of new biomolecules able to harness immune mechanisms for the treatment of diseases is a prime challenge for computational and simulative approaches. For instance, in recent years, antibodies have emerged as an important class of therapeut...