Results 21 to 30 of about 8,716,920 (283)
Nanomaterials, 2021 In this study, surfactants were used to enhance heavy oil–solid separation, and a detailed mechanism was explored by SARA (saturates, aromatics, resins, asphaltenes) analysis, element analysis, AFM measurement, and molecular dynamic simulation ...
Jinjian Hou +3 more
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Investigation on volumetric properties of 1-butyl-3-methylimidazolium hexafluorophosphate ionic liquid, acetonitrile, and their mixture using molecular dynamics simulation [PDF]
شیمی کاربردی روز, 2017 Molecular dynamics simulation is an appropriate method for microscpoic modeling of materials and is widely used in several fields of science and technology.
Amir Nasser Shamkhali +1 more
doaj +1 more source
Molecular Dynamics Simulation of Polymer-Metal Bonds [PDF]
, 2008 Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum ...
杨振宇 +7 more
core +1 more source
Absolute entropies from molecular dynamics simulation trajectories [PDF]
, 2000 Absolute entropies was calculated using the molecular dynamics (MD) simulation trajectories. The heuristic formula for the calculation of entropies from the covariance matrix of atom-positional fluctuations was tested.
van Gunsteren, Wilfred F. +8 more
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Molecular Dynamics Simulation of Protein Biosurfactants
Colloids and Interfaces, 2018 Surfaces and interfaces are ubiquitous in nature and are involved in many biological processes. Due to this, natural organisms have evolved a number of methods to control interfacial and surface properties.
David L. Cheung, Suman Samantray
doaj +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
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
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
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Advances in Molecular Simulation [PDF]
, 2021 Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields.
core +1 more source