This work studies the exhaustive rovibrational state-specific collision-induced dissociation properties of the N2+N system by QCT (quasi-classical trajectory) combined with a neural network method based on the ab initio PES recently published by Varg...
Machine learning has proven exceptionally competent in numerous applications of studying dynamical systems. In this article, we demonstrate the effectiveness of reservoir computing, a famous machine learning architecture, in learning a high-dimension...
The prediction of the thermodynamic and kinetic properties of chemical reactions is increasingly being addressed by machine-learning (ML) methods, such as artificial neural networks (ANNs). While a number of recent studies have reported success in pr...
This work presents a recently developed approach based on physics-informed neural networks (PINNs) for the solution of initial value problems (IVPs), focusing on stiff chemical kinetic problems with governing equations of stiff ordinary differential ...
Finding a low dimensional representation of data from long-timescale trajectories of biomolecular processes, such as protein folding or ligand-receptor binding, is of fundamental importance, and kinetic models, such as Markov modeling, have proven us...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Drug-target residence time, the duration of binding at a given protein target, has been shown in some protein families to be more significant for conferring efficacy than binding affinity. To carry out efficient optimization of residence time in drug...
Quantitative methods for assessing differentiative potency of adipose-derived stem/stromal cells may lead to improved clinical application of this multipotent stem cell, by advancing our understanding of specific processes such as adipogenic differen...
Pakistan journal of pharmaceutical sciences
Nov 1, 2021
Gingivitis is a condition that needs sustained concentration of antibiotic locally over extended period of time. The current study aimed to formulate and evaluate the sustained and localized release of metronidazole (MTZ) as mucoadhesive buccal table...
DNA-bound proteins are essential elements for the maintenance, regulation, and use of the genome. The time they spend bound to DNA provides useful information on their stability within protein complexes and insight into the understanding of biologica...
Proceedings of the National Academy of Sciences of the United States of America
Jun 29, 2021
The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), invades a human cell via human angiotensin-converting enzyme 2 (hACE2) as the entry, causing the severe coronavirus disease (COVID-19). The interactions between hACE...
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