Results 91 to 100 of about 7,932,784 (254)
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems [PDF]
, 2019 This paper is dedicated to the massively parallel implementation of Steered Molecular Dynamics in the Tinker-HP softwtare.
Louis, Lagardere +3 more
core +1 more source
Annals of Clinical and Translational Neurology, EarlyView.ABSTRACT Objective Neurochemical levels measured by brain MR spectroscopy (MRS) have been proposed as endpoints for clinical trials in early‐stage spinocerebellar ataxia (SCA) trials. We tested their trial‐readiness by quantifying neurochemicals in three affected brain regions in early‐stage cohorts of SCA2 and SCA3, examining their reproducibility in ...
James M. Joers +19 more
wiley +1 more source
Simulating the fast transport of water through carbon nanotubes [PDF]
, 2011 Non-equilibrium molecular dynamics simulations are performed to investigate water transport through (7,7) CNTs and to examine how changing the CNT length affects the flow dynamics.
Borg, M.K., Nicholls, W.D., Reese, J.M.
core +2 more sources
HeliyonWarfarin is a cardiovascular drug, used to treat or inhibit the coagulation of the blood. In this paper, we have studied the interaction of lysozyme with warfarin using several experimental (fluorescence, UV–visible and circular dichroism spectroscopies)
Mohd Sajid Ali +3 more
doaj +1 more source
Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation [PDF]
, 2014 Cholinesterase inhibitors (ChE-Is) are the standard for the therapy of AD associated disorders and are the only class of approved drugs by the Food and Drug Administration (FDA).
Kuldeep Uchadia +5 more
core +1 more source
Annals of Clinical and Translational Neurology, EarlyView.ABSTRACT Multisystemic smooth muscle dysfunction syndrome (MSMDS) is an ultra‐rare, ACTA2‐related disorder characterized by severe cerebrovascular disease, aortic aneurysms, and smooth muscle dysfunction. Using molecular dynamics simulations and in silico drug screening, we identified that sapropterin dihydrochloride (Kuvan) is a candidate capable of ...
Moran Hausman‐Kedem +9 more
wiley +1 more source
Self‐Cleaning Sensor Surfaces for Long‐Term Environmental Monitoring
Advanced Engineering Materials, EarlyView.Long‐term use of unattended outdoor sensors without soiling or biofouling is achieved through generation of a micro‐ and nanorough cuvette surface by combing hydrophobic nanoparticles with fluorinated polymers, crosslinked and surface‐attached through CHic chemistry. The coating demonstrates self‐cleaning behavior and prolonged outdoor stability, which
Sanam Kumari Rajak +4 more
wiley +1 more source
Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures [PDF]
, 2013 Coarse grain (CG) molecular models have been proposed to simulate complex sys- tems with lower computational overheads and longer timescales with respect to atom- istic level models.
Acquaviva*, Andrea +11 more
core +1 more source
Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy
Advanced Engineering Materials, EarlyView.Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang +6 more
wiley +1 more source
Numerical simulations of complex fluid-fluid interface dynamics [PDF]
, 2013 Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually deformable and their ...
Harting, J.D.R. +13 more
core +1 more source