Results 101 to 110 of about 7,568,994 (301)

Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1

FEBS Open Bio, EarlyView.
The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn, Artur Osyczka, Marcin Sarewicz   +2 more
wiley   +1 more source

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations

Frontiers in Chemistry, 2019
The inactive conformations of glucagon receptor (GCGR) are widely reported by crystal structures that support the precision structure for drug discovery of type 2 diabetes.
Qifeng Bai, Shuoyan Tan, Horacio Pérez-Sánchez, Haixia Feng, Liya Feng, HuanXiang Liu, Xiaojun Yao   +6 more
doaj   +1 more source

Neurochemical Endpoints to Inform Early‐Stage Trials of Spinocerebellar Ataxia 2 and 3 in a Multisite Setting

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, Yaqiao Wei, Dinesh K. Deelchand, Adam Berrington, Young Woo Park, Guita Banan, Michal Povazan, Jens T. Rosenberg, André J. W. van der Kouwe, Tetsuo Ashizawa, Khalaf O. Bushara, Chiadi U. Onyike, Sub H. Subramony, Jeremy D. Schmahmann, Brian J. Soher, Peter B. Barker, Thomas H. Mareci, Eva‐Maria Ratai, Lynn E. Eberly, Gülin Öz   +19 more
wiley   +1 more source

Re‐Purposing Sapropterin (Kuvan) for ACTA2‐Related Multisystemic Smooth Muscle Dysfunction Syndrome: A Translational Mechanistic and First‐In‐Human Therapeutic Report

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, Noa Bielopolski, Vijai Krishnan, Shane Wald‐Altman, Shelly I Shrian, Omer Bar‐Yosef, Livia Kapusta, Claire Shamber, Patricia L. Musolino, Miguel Weil   +9 more
wiley   +1 more source

Molecular-dynamics simulations of mechanical reinforcement in filled elastomers

, 2014
Np zzT coarse-grained molecular-dynamics computer simulations have been performed of a bead-rod polymer film confined between two crystalline substrates; the latter mimick the surfaces of the filler particles in a composite material.
Lyulin, A.V., Grassia, L., Michels, M.A.J., Batistakis, C., D'Amore, A., Acierno, D.   +5 more
core   +1 more source

Convergence and equilibrium in molecular dynamics simulations

Communications Chemistry
Molecular dynamics is a powerful tool that has been long used for the simulation of biomolecules. It complements experiments, by providing detailed information about individual atomic motions.
Franco Ormeño, Ignacio J. General
doaj   +1 more source

Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations

Nano-Micro Letters, 2018
Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to
Zheng Bo, Changwen Li, Huachao Yang, Kostya Ostrikov, Jianhua Yan, Kefa Cen   +5 more
doaj   +1 more source

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source

Explicit solvent molecular dynamics simulations of chaperonin-assisted rhodanese folding

, 2009
Chaperonins are known to facilitate the productive folding of numerous misfolded proteins. Despite their established importance, the mechanism of chaperonin-assisted protein folding remains unknown.
Li, Jinghai, Gao, J, Ying Ren, Ge, Wei, Wei Ge, Jian Gao, Ren, Ying, Jinghai Li, Ji Xu, Gao, Jian, Xu, Ji   +10 more
core   +1 more source

Interaction of the lysozyme with anticoagulant drug warfarin: Spectroscopic and computational analyses

Heliyon
Warfarin 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, Hamad A. Al-Lohedan, Rittik Bhati, Jayaraman Muthukumaran   +3 more
doaj   +1 more source