Results 31 to 40 of about 1,994,057 (402)
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
Journal of Agricultural and Food Chemistry, 2022 In silico tools, such as molecular docking, are widely applied to study interactions and binding affinity of biological activity of proteins and peptides.
A. Vidal-Limon +2 more
semanticscholar +1 more source
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 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
Molecular dynamics simulations of biomolecules [PDF]
Nature Structural Biology, 2002 Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function ...
Martin Karplus, J. Andrew McCammon
openaire +6 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
Practical Classical Molecular Dynamics Simulations for Low-Temperature Plasma Processing: A review [PDF]
arXiv, 2023 Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with materials and or liquids, Molecular Dynamics simulations are able to provide significant insights into various ...
arxiv
Nature Communications, 2017 Can completely homogeneous nucleation occur? Large scale molecular dynamics simulations performed on a graphics-processing-unit rich supercomputer can shed light on this long-standing issue.
Y. Shibuta +5 more
semanticscholar +1 more source
Symmetry-adapted graph neural networks for constructing molecular dynamics force fields [PDF]
arXiv, 2021 Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower computational cost but requires accurate force fields to achieve chemical accuracy.
arxiv
Simulating a Chemically-Fueled Molecular Motor with Nonequilibrium Molecular Dynamics [PDF]
, 2021 Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are introduced to those simulations to probe one type of nonequilibrium response to external forces.
arxiv +1 more source