Adaptive partitioning by local density‐peaks: An efficient density‐based clustering algorithm for analyzing molecular dynamics trajectories
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24664
Abstract: We present an efficient density‐based adaptive‐resolution clustering method APLoD for analyzing large‐scale molecular dynamics (MD) trajectories. APLoD performs the k‐nearest‐neighbors search to estimate the density of MD conformations in a local fashion, which can group… read more here.
Keywords: molecular dynamics; density; dynamics trajectories; density based ... See more keywords
Direct Dynamics Trajectories Demonstrate Dynamic Matching and Nonstatistical Radical Pair Intermediates during Fe-Oxo-Mediated C-H Functionalization Reactions.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.3c01196
Abstract: The generally proposed mechanism for the reaction between non-heme Fe-oxo complexes and alkane C-H bonds involves a hydrogen atom transfer (HAT) reaction step with a radical pair intermediate that then has competitive radical rebound, dissociation,… read more here.
Keywords: radical pair; dynamics trajectories; pair; direct dynamics ... See more keywords
Machine Learning From Molecular Dynamics Trajectories to Predict Caspase-8 Inhibitors Against Alzheimer’s Disease
Sign Up to like & getrecommendations! Published in 2019 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2019.00780
Abstract: Alzheimer’s disease (AD) is a neurodegenerative disorder in which the death of brain cells takes place leading to loss of memory and decreased cognitive ability. AD is a leading cause of death worldwide and is… read more here.
Keywords: machine; caspase; machine learning; molecular dynamics ... See more keywords