Results 31 to 40 of about 1,164,562 (348)
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
Frontiers in Molecular Biosciences, 2020 In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be ...
A. Bunker, T. Róg
semanticscholar +1 more source
Atomistic Models and Molecular Dynamics [PDF]
, 2006 Here we show how atomistic computer simulation can help experiment unravel the rich structuralcomplexity of oxide nanomaterials and, ultimately, aid the fabrication of nanomaterials withimproved, tuneable or indeed new properties.
Sayle, Thi X. T. +5 more
core +1 more source
Virtual-Wall Model for Molecular Dynamics Simulation
Molecules, 2016 A large number of molecules are usually required to model atomic walls in molecular dynamics simulations. A virtual-wall model is proposed in this study to describe fluid-wall molecular interactions, for reducing the computational time.
Lijuan Qian +3 more
doaj +1 more source
, 2020 This study aimed to reveal the interaction of curcumin with myosin and explore the potential of this meat protein as delivery system for curcumin. The curcumin/myosin complex was confirmed by UV–Vis spectroscopy, and fluorescence spectra suggested a ...
Li Zhang +8 more
semanticscholar +1 more source
Molecular dynamics simulations of a helicase [PDF]
Proteins: Structure, Function, and Bioinformatics, 2003 AbstractHelicases are ubiquitous enzymes involved in nucleic acid metabolism. The PcrA DNA helicase is an essential bacterial protein involved in rolling circle plasmid replication and DNA repair. Recent crystal structures of PcrA bound to DNA indicate that a flexible loop mediates a functionally important rigid‐body‐domain rotation.
Katherine, Cox +3 more
openaire +2 more sources
Machine learning molecular dynamics for the simulation of infrared spectra [PDF]
Chemical Science, 2017 Artificial neural networks are combined with molecular dynamics to simulate molecular infrared spectra including anharmonicities and temperature effects.
M. Gastegger, J. Behler, P. Marquetand
semanticscholar +1 more source
The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein
eLife, 2022 Spike (S) protein is the primary antigenic target for neutralization and vaccine development for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It decorates the virus surface and undergoes large motions of its receptor binding domains (
Hisham M Dokainish +5 more
doaj +1 more source
Dynamics of riboswitches: Molecular simulations [PDF]
Biochimica et Biophysica Acta (BBA) - Gene Regulatory Mechanisms, 2014 Riboswitch RNAs play key roles in bacterial metabolism and represent a promising new class of antibiotic targets for treatment of infectious disease. While many studies of riboswitches have been performed, the exact mechanism of riboswitch operation is still not fully understood at the atomistic level of detail.
openaire +2 more sources
Molecular dynamics simulation of uranium nitride oxidation [PDF]
Journal of the Serbian Chemical SocietyA molecular dynamic simulation of the uranium mononitride (UN) oxidation in an Ar–O medium in the temperature range of 373–2073 K is performed. The study is performed for UN particles with a crystalline and amorphous structure at an oxygen concentration ...
Galashev Alexander Y. +4 more
doaj +1 more source