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Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c00959
Abstract: Missense variants in UBE3A underlie neurodevelopmental conditions such as Angelman Syndrome and Autism Spectrum Disorder, but the underlying molecular pathological consequences on protein folding and function are poorly understood. Here, we report a novel, maternally…
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Keywords:
sampling molecular;
enhanced sampling;
missense;
missense variants ... See more keywords
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Published in 2018 at "Science Advances"
DOI: 10.1126/sciadv.aat2731
Abstract: VR combined with cloud computing enables surgical manipulation of real-time molecular simulations, accelerating 3D research tasks. We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, combining rigorous cloud-mounted atomistic…
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Keywords:
sampling molecular;
framework;
multiuser virtual;
virtual reality ... See more keywords
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Published in 2023 at "Journal of Public Health Research"
DOI: 10.1177/22799036221146915
Abstract: Under certain conditions, the hyperthymic temperament traits associated with an increased risk of developing bipolar disorders may in fact produce adaptive responses. The purpose of this study is to see if the type of biological…
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Keywords:
sampling molecular;
usefulness salivary;
salivary sampling;
bipolar disorders ... See more keywords
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Published in 2023 at "Biomolecules"
DOI: 10.3390/biom13050795
Abstract: The interaction between coagulation factors Xa and IXa and the activated state of their inhibitor, antithrombin (AT),have been investigated using X-ray diffraction studies. However, only mutagenesis data are available for non-activated AT. Our aim was…
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Keywords:
dynamics simulations;
sampling molecular;
molecular dynamics;
interaction factor ... See more keywords
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Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23147558
Abstract: (1) Background: Virtual screening campaigns require target structures in which the pockets are properly arranged for binding. Without these, MD simulations can be used to relax the available target structures, optimizing the fine architecture of…
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Keywords:
extensive sampling;
protein structures;
sampling molecular;
virtual screening ... See more keywords