Results 61 to 70 of about 1,164,562 (348)

Interpreting the effects of DNA polymerase variants at the structural level

Molecular Oncology, EarlyView.
Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi, Karolina Krzesińska, Ludovica Beltrame, Pablo Sánchez‐Izquierdo Besora, Matteo Tiberti, Mef Nilbert, Anna Rohlin, Elena Papaleo   +7 more
wiley   +1 more source

Automated FRAP microscopy for high‐throughput analysis of protein dynamics in chromatin organization and transcription

FEBS Open Bio, EarlyView.
RoboMic is an automated confocal microscopy pipeline for high‐throughput functional imaging in living cells. Demonstrated with fluorescence recovery after photobleaching (FRAP), it integrates AI‐driven nuclear segmentation, ROI selection, bleaching, and analysis.
Selçuk Yavuz, Bart Geverts, Johan A. Slotman, Andrea Sacchetti, Stefan Prekovic, Martin E. van Royen, Adriaan B. Houtsmuller   +6 more
wiley   +1 more source

Molecular dynamics simulations of weak detonations [PDF]

Physical Review E, 2011
38 pages, 20 figures.
Am-Shallem, Morag, Zeiri, Yehuda, Zybin, Sergey V., Kosloff, Ronnie   +3 more
openaire   +4 more sources

Quinoline- and Isoindoline-Integrated Polycyclic Compounds as Antioxidant, and Antidiabetic Agents Targeting the Dual Inhibition of α-Glycosidase and α-Amylase Enzymes

Pharmaceuticals, 2023
Novel analogs of quinoline and isoindoline containing various heterocycles, such as tetrazole, triazole, pyrazole, and pyridine, were synthesized and characterized using FT-IR, NMR, and mass spectroscopy, and their antioxidant and antidiabetic activities
Mohammed Al-Ghorbani, Osama Alharbi, Abdel-Basit Al-Odayni, Naaser A. Y. Abduh   +3 more
doaj   +1 more source

Molecular dynamics for fluid mechanics in arbitrary geometries

, 2008
Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems.
Reese, Jason M., Jason M. Reese, Macpherson, Graham B., Reese, J.M., Macpherson, G.B., Graham B. Macpherson   +5 more
core   +1 more source

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

FEBS Open Bio, EarlyView.
Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley   +1 more source

Insight into molecular dynamics simulation of BRAF(V600E) and potent novel inhibitors for malignant melanoma

International Journal of Nanomedicine, 2015
Hsin-Chieh Tang,1 Yu-Chian Chen1–3 1Department of Biomedical Informatics, Asia University, Taichung, Taiwan; 2Human Genetic Center, Department of Medical Research, 3Research Center for Chinese Medicine and Acupuncture, China Medical University ...
Tang HC, Chen YC
doaj  

Damage production in atomic displacement cascades in beryllium

Nuclear Materials and Energy, 2016
The paper presents the results of a molecular dynamics simulation of cascade damage production in beryllium caused by self-ion recoils in the energy range of 0.5–3keV.
V.A. Borodin, P.V. Vladimirov
doaj   +1 more source

Molecular dynamics simulation study of the binding of purine bases to the aptamer domain of the guanine sensing riboswitch

, 2009
Riboswitches are a novel class of genetic control elements that function through the direct interaction of small metabolite molecules with structured RNA elements.
Stock, Gerhard, Wöhnert, Jens, Villa, Alessandra, Wohnert, J., Villa, A.   +4 more
core   +1 more source

C2α‐carbanion‐protonating glutamate discloses tradeoffs between substrate accommodation and reaction rate in actinobacterial 2‐hydroxyacyl‐CoA lyase

FEBS Open Bio, EarlyView.
Enzymes of the 2‐hydroxyacyl‐CoA lyase group catalyze the condensation of formyl‐CoA with aldehydes or ketones. Thus, by structural adaptation of active sites, practically any pharmaceutically and industrially important 2‐hydroxyacid could be biotechnologically synthesized. Combining crystal structure analysis, active site mutations and kinetic assays,
Michael Zahn, Barbara Seroka, Ryszard Lazny, Zenon Lotowski, Thore Rohwerder   +4 more
wiley   +1 more source