Protein serine/threonine kinases (STKs) regulate critical signaling pathways involved in cell growth, proliferation, metabolism, and apoptosis. Aberrant kinase activity is implicated in diverse human ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...
The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...
PyCGTOOL is a tool to aid in parametrising coarse-grained (CG) molecular mechanics models of small molecules, for example for simulations using the popular MARTINI model. It generates coarse-grained ...
Department of Bioengineering, Gebze Technical University, 41400 Gebze, Kocaeli, Turkey Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML ...
Establishing a fundamental understanding of the nature of materials via computational simulation approaches requires knowledge from different areas, including physics, materials science, chemistry, ...
MDANSE is a Python package designed for analysing molecular dynamics (MD) trajectories. One of its functions is calculating the expected results of neutron scattering experiments. The results can be ...
Gaucher disease is a rare genetic disorder that has crippling health consequences. Mutations in the GBA1 gene are known to disrupt the enzyme glucocerebrosidase-1, but it is not known, at atom-level ...
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