We present FreeDTS software for performing computational research on biomembranes at the mesoscale. In this software, a membrane is represented by a dynamically triangulated surface equipped with vertex-based inclusions to integrate the effects of integral and peripheral membrane proteins. Several algorithms are included in the software to simulate complex membranes at different conditions such as framed membranes with constant tension, vesicles and high-genus membranes with various fixed volumes or constant pressure differences and applying external forces to membrane regions. Furthermore, the software allows the user to turn off the shape evolution of the membrane and focus solely on the organization of proteins. As a result, we can take realistic membrane shapes obtained from, for example, cryo-electron tomography and backmap them into a finer simulation model. In addition to many biomembrane applications, this software brings us a step closer to simulating realistic biomembranes with molecular resolution. Here we provide several interesting showcases of the power of the software but leave a wide range of potential applications for interested users.
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http://dx.doi.org/10.1038/s41467-024-44819-w | DOI Listing |
Semin Ophthalmol
January 2025
Department of Ophthalmology, The Affiliated Hospital of Qingdao University, Qingdao, China.
Purposes: This meta-analysis aims to systematically analyze the efficacy of low-level red light (LRL) therapy for myopia control and prevention in children.
Methods: All the data were searched from the PubMed, EMBASE, and the Cochrane Library. The Cochrane Handbook was used to evaluate the quality of the included studies.
J Mol Model
January 2025
Hubei Key Laboratory·for High-Efficiency-Utilization of Solar Energy and Operation, Control of Energy-Storage System, Hubei-University of Technology, Wuhan, 430068, China.
Context: Ionization and adsorption in gas discharge are similar to electrophilic and nucleophilic reactions. The molecular descriptors characterizing reactions such as electrostatic potential descriptors are useful in predicting the electrical strength of environmentally friendly gases. In this study, descriptors of 73 molecules are employed for correlation analysis with electrical strength.
View Article and Find Full Text PDFJ Clin Monit Comput
January 2025
Department of Anaesthesiology and Intensive Care, Bicetre hospital, Assistance Publique Hôpitaux de Paris (AP-HP), Le Kremlin Bicetre, France.
Intravenous fluid is administered during high-risk surgery to optimize stroke volume (SV). To assess ongoing need for fluids, the hemodynamic response to a fluid bolus is evaluated using a fluid challenge technique. The Acumen Assisted Fluid Management (AFM) system is a decision support tool designed to ease the application of fluid challenges and thus improve fluid administration during high-risk surgery.
View Article and Find Full Text PDFJ Mol Model
January 2025
Shanxi Jiangyang Chemical Limited Company, Taiyuan, 030041, Shanxi, China.
Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.
View Article and Find Full Text PDFClin Transl Oncol
January 2025
Anhembi University Morumbi, São José dos Campos, São Paulo, 12235-181, Brazil.
Background: Immunosuppression might increase the risk of skin cancer in organ transplant recipients (OTRs), with azathioprine (AZA), exerting a fundamental role in the carcinogenesis of those tumors. This systematic review and meta-analysis aims to address the risk of developing malignant skin neoplasms in OTRs undergoing immunosuppression with AZA.
Methods: PubMed, Cochrane and Embase were searched for studies with OTRs who have a treatment regimen involving Azathioprine therapy after transplantation and that analyzed the emergence of skin neoplasia.
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