Results 41 to 50 of about 5,295,129 (292)
Optimizing active learning for free energy calculations
Artificial Intelligence in the Life Sciences, 2022 While Relative Binding Free Energy (RBFE) calculations have become a mainstay in lead optimization programs, the computational expense of performing these calculations has limited their broader application. Active learning (AL), a machine learning method
James Thompson +8 more
doaj +1 more source
Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced Sampling [PDF]
, 2016 Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective variables ...
Awasthi, Shalini, Nair, Nisanth N.
core +2 more sources
Single-Sweep Methods for Free Energy Calculations
, 2007 A simple, efficient, and accurate method is proposed to map multi-dimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [Maragliano & Vanden-Eijnden, Chem. Phys. Lett.
Eric Vanden-Eijnden +2 more
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Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Survivors of childhood acute lymphoblastic leukemia (ALL) often exhibit early deficits in muscle and movement competence, which can compromise long‐term health. Integrative neuromuscular training (INT), a multifaceted approach combining fundamental movement activities with strength exercises, may help address these deficits during ...
Anna Maria Markarian +7 more
wiley +1 more source
Gibbs free energy and Helmholtz free energy for a three-dimensional Ising-like model
Condensed Matter Physics, 2011 The critical behavior of a 3D Ising-like system is studied at the microscopic level of consideration. The free energy of ordering is calculated analytically as an explicit function of temperature, an external field and the initial parameters of the model.
R.V. Romanik, M.P. Kozlovskii
doaj +1 more source
Gravitational free energy in topological AdS/CFT
Journal of High Energy Physics, 2018 We define and study a holographic dual to the topological twist of N=4 $$ \mathcal{N}=4 $$ gauge theories on Riemannian three-manifolds. The gravity duals are solutions to four-dimensional N=4 $$ \mathcal{N}=4 $$ gauged supergravity, where the three ...
Pietro Benetti Genolini +2 more
doaj +1 more source
Cancer Niches and Their Kikuchi Free Energy
Entropy, 2021 Biological forms depend on a progressive specialization of pluripotent stem cells. The differentiation of these cells in their spatial and functional environment defines the organism itself; however, cellular mutations may disrupt the mutual balance ...
Noor Sajid +2 more
doaj +1 more source
Sampling Free Energy Surfaces as Slices by Combining Umbrella Sampling and Metadynamics [PDF]
, 2016 Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes.
Awasthi, Shalini +2 more
core +2 more sources
Dietary Protein Intake and Peritoneal Protein Losses in Peritoneal Dialysis Patients
Therapeutic Apheresis and Dialysis, EarlyView.ABSTRACT Introduction Peritoneal dialysis (PD) patients lose protein in their waste dialysate, potentially increasing their risk for malnutrition. We wished to determine whether there was any association between losses and dietary protein intake (DPI). Methods DPI was assessed from 24‐h dietary recall using Nutrics software.
Haalah Shaaker, Andrew Davenport
wiley +1 more source
Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM
FEBS Letters, EarlyView.Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
wiley +1 more source