Results 101 to 110 of about 1,994,057 (402)
International Journal of Molecular Sciences, 2020 Molecular dynamics (MD) simulation is a rigorous theoretical tool that when used efficiently could provide reliable answers to questions pertaining to the structure-function relationship of proteins.
Raudah Lazim, Donghyuk Suh, Sun Choi
semanticscholar +1 more source
, 2011 We present a computational approach for the simulation of extended x-ray absorption fine structure (EXAFS) spectra of nanoparticles directly from molecular dynamics simulations without fitting any of the structural parameters of the nanoparticle to ...
Comaschi, Tatiana +5 more
core +1 more source
Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review
Advanced Engineering Materials, EarlyView.Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang +8 more
wiley +1 more source
Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics
Molecules, 2016 Chemoinformatics, due to its power in gathering information at the molecular level, has a wide array of important applications to biology, including fundamental biochemical studies and drug discovery and optimization.
Guanyu Wang
doaj +1 more source
Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization [PDF]
, 2013 We present an efficient general approach to first principles molecular dynamics simulations based on extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization. The reduction of the optimization requirement reduces the computational cost to a minimum, but without causing any significant loss of ...
arxiv +1 more source
, 2016 Biomembranes, which are mainly composed of neutral and charged lipids, exhibit a large variety of functional structures and dynamics. Here, we report a coarse-grained molecular dynamics (MD) simulation of the phase separation and morphological dynamics ...
Higuchi, Yuji +2 more
core +1 more source
Shape Memory Polymer‐Based Hook‐and‐Loop Fastener for Robust Bonding and on‐Demand Easy Separation
Advanced Engineering Materials, EarlyView.A 3D shape memory polymer‐based hook‐and‐loop fastener, fabricated using projection microstereolithography and molding, offers tunable bonding strength through temperature control. When heated from 25 to 70 °C, the fastener softens and deforms easily, reducing bonding strength by 20‐fold for on‐demand easy separation.
Chen Yang +5 more
wiley +1 more source
Unified approach for molecular dynamics and density-functional theory.
Physical Review Letters, 1985 We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible
R. Car, M. Parrinello
semanticscholar +1 more source
Discontinuous Molecular Dynamics for Rigid Bodies: Applications
, 2006 Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions.
de la Pena, Lisandro Hernandez +3 more
core +1 more source
Recent Progress on 2D‐Material‐Based Smart Textiles: Materials, Methods, and Multifunctionality
Advanced Engineering Materials, EarlyView.Advancements in 2D‐material‐integrated smart textiles are reviewed, with a focus on materials, fabrication methods, and multifunctional applications, including energy harvesting, monitoring, EMI shielding, energy storage, and thermal management. The discussion addresses key challenges and provides insights into the future development of next‐generation
Yong Choi +5 more
wiley +1 more source