Results 11 to 20 of about 15,050 (215)
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD
Journal of Chemical Information and Modeling, 2020 Harnessing the power of graphics processing units (GPUs) to accelerate molecular dynamics (MD) simulations in the context of free-energy calculations has been a longstanding effort towards the development of versatile, high-performance MD engines.
Haochuan Chen +6 more
semanticscholar +4 more sources
NAMD goes quantum: An integrative suite for QM/MM simulations [PDF]
Nature Methods, 2018 Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can be applied to studies of reaction mechanisms in locations ranging from active sites of small enzymes to multiple sites in large bioenergetic complexes.
Marcelo C. R. Melo +12 more
semanticscholar +4 more sources
Experiences Porting NAMD to the Data Parallel C++ Programming Model
International Workshop on OpenCL, 2022 HPC applications have a growing need to leverage heterogeneous computing resources with a vendor-neutral programming paradigm. Data Parallel C++ is a programming language based on open standards SYCL, providing a vendor-neutral solution.
David J. Hardy +3 more
semanticscholar +3 more sources
Scalable molecular dynamics with NAMD on the Summit system [PDF]
IBM Journal of Research and Development, 2018 NAMD (NAnoscale Molecular Dynamics) is a parallel molecular dynamics application that has been used to make breakthroughs in understanding the structure and dynamics of large biomolecular complexes, such as viruses like HIV and various types of influenza.
Bilge Acun +5 more
semanticscholar +3 more sources
Software pipeline for predicting and analyzing the structure of the receptor–ligand
Учёные записки Казанского университета: Серия Физико-математические науки, 2022 It is of fundamental importance in pharmacology and theoretical biology to analyze the binding of ligands to receptors. A better understanding of this process and its outcomes can help predict the following: how the protein interacts with ligands ...
A.S. Kozlova +3 more
doaj +1 more source
Indian Journal of Ophthalmology, 2022 Purpose: To report the reasons for treatment discontinuation within 5 years in patients receiving intravitreal anti-vascular endothelial growth factor (anti-VEGF) therapy for neovascular age-related macular degeneration (nAMD).
Narendra Dhingra +2 more
doaj +1 more source
Scientific Reports, 2023 To compare the choroidal neovascular features of individuals with pachychoroid neovasculopathy (PNV) and neovascular age-related macular degeneration (nAMD) with and without shallow irregular pigment epithelial detachment (SIPED). Using optical coherence
Hamid Riazi-Esfahani +11 more
doaj +1 more source
BMJ Open Ophthalmology, 2023 Topic This systematic review and meta-analysis provides a summary of the efficacy and safety of ranibizumab biosimilars relative to reference ranibizumab anti-vascular endothelial growth factor (VEGF) therapy for the treatment of neovascular age-related ...
Amin Hatamnejad +4 more
semanticscholar +1 more source
Indian Journal of Ophthalmology, 2021 Purpose: The aim of this study was to report the 10-year visual outcome in eyes treated with anti-vascular endothelial growth factor (anti-VEGF) agents for neovascular age-related macular degeneration (nAMD) and to assess the impact of switching ...
Deepa Upasani, Narendra Dhingra
doaj +1 more source
Eye, 2023 Intravitreal injections of anti-vascular endothelial growth factor (VEGF) agents are the first-line treatment for exudative age-related macular degeneration (nAMD).
Daniel S Pereira +10 more
semanticscholar +1 more source