Computational approaches to the rational design of tubulin-targeting agents
H Pérez-Peña, AC Abel, M Shevelev, AE Prota… - Biomolecules, 2023 - mdpi.com
Microtubules are highly dynamic polymers of α, β-tubulin dimers which play an essential role
in numerous cellular processes such as cell proliferation and intracellular transport, making …
in numerous cellular processes such as cell proliferation and intracellular transport, making …
Consequences and opportunities arising due to sparser single-cell RNA-seq datasets
With the number of cells measured in single-cell RNA sequencing (scRNA-seq) datasets
increasing exponentially and concurrent increased sparsity due to more zero counts being …
increasing exponentially and concurrent increased sparsity due to more zero counts being …
An expedited route to optical and electronic properties at finite temperature via unsupervised learning
Electronic properties and absorption spectra are the grounds to investigate molecular
electronic states and their interactions with the environment. Modeling and computations are …
electronic states and their interactions with the environment. Modeling and computations are …
[HTML][HTML] Clustering Molecules at a Large Scale: Integrating Spectral Geometry with Deep Learning
This study conducts an in-depth analysis of clustering small molecules using spectral
geometry and deep learning techniques. We applied a spectral geometric approach to …
geometry and deep learning techniques. We applied a spectral geometric approach to …
Identification of bacterial membrane selectivity of Romo1-derived antimicrobial peptide AMPR-22 via molecular dynamics
H Kim, YD Yoo, GY Lee - International Journal of Molecular Sciences, 2022 - mdpi.com
The abuse or misuse of antibiotics has caused the emergence of extensively drug-resistant
(XDR) bacteria, rendering most antibiotics ineffective and increasing the mortality rate of …
(XDR) bacteria, rendering most antibiotics ineffective and increasing the mortality rate of …
quicksom: Self-Organizing Maps on GPUs for clustering of molecular dynamics trajectories
Abstract Summary We implemented the Self-Organizing Maps algorithm running efficiently
on GPUs, and also provide several clustering methods of the resulting maps. We provide …
on GPUs, and also provide several clustering methods of the resulting maps. We provide …
MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics
R González-Alemán, D Platero-Rochart… - …, 2022 - academic.oup.com
Motivation The term clustering designates a comprehensive family of unsupervised learning
methods allowing to group similar elements into sets called clusters. Geometrical clustering …
methods allowing to group similar elements into sets called clusters. Geometrical clustering …
Distinct binding interactions trigger opposite conformational modulations on pathogenic and wildtype Huntingtin exon 1 proteins
Abnormal elongation of the polyglutamine tract transforms exon 1 of the Huntingtin protein
(Htt-exon-1) from wildtype to pathogenic form, and causes Huntington's disease. As an …
(Htt-exon-1) from wildtype to pathogenic form, and causes Huntington's disease. As an …
Discovery of novel microtubule stabilizers targeting taxane binding site by applying molecular docking, molecular dynamics simulation, and anticancer activity testing
H Zhang, HZ Qi, J Mao, HR Zhang, QQ Luo, ML Hu… - Bioorganic …, 2022 - Elsevier
Disruption of the dynamic equilibrium of microtubules can induce cell cycle arrest in G2/M
phase and apoptosis. Hence, discovery of novel tubulin polymerization inhibitors is very …
phase and apoptosis. Hence, discovery of novel tubulin polymerization inhibitors is very …
Diastereoselective synthesis of steroid–[60] fullerene hybrids and theoretical underpinning
D Alonso, D Hernández-Castillo… - The Journal of …, 2020 - ACS Publications
The reaction of C60 with pregnen-20-carboxaldehyde, a biologically active synthetic steroid,
by using a 1, 3-dipolar cycloaddition reaction (Prato's protocol) results in the formation of …
by using a 1, 3-dipolar cycloaddition reaction (Prato's protocol) results in the formation of …