Results 21 to 30 of about 2,029,549 (348)
Physical Review E, 2015 A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new method, which we call pseudoatom molecular dynamics (PAMD), can be applied to single or multi-component plasmas ...
Didier Saumon +2 more
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Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]
, 2016 This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A +3 more
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Nature Communications, 2020 Multidimensional electronic spectroscopy techniques still have many limitations. Here, the authors introduce a 2D electronic spectroscopy technique that uses broadband, synchronized mode-locked lasers to study dynamics on a wide range of timescales.
JunWoo Kim +3 more
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Molecular dynamics simulations [PDF]
Current Biology, 1997 Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
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Molecular Dynamics of Yukawa System using the Fast Multipole Method [PDF]
, 2001 In order to perform the large-scale molecular dynamics simulation of the Yukawa system, a mathematical expression for molecular dynamics using the fast multipole method is described. The model simulations are also performed to test the performance of our
Kishimoto, Tokunari +3 more
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Exploiting volumetric wave correlation for enhanced depth imaging in scattering medium
Nature Communications, 2023 The authors achieve ultrahigh resolution and depth volumetric imaging in complex media by recording a volumetric reflection matrix covering individual wavelengths and angles and developing reconstruction algorithms based on volumetric wave correlation.
Ye-Ryoung Lee +4 more
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Excitonic Bloch–Siegert shift in CsPbI3 perovskite quantum dots
Nature Communications, 2022 Observation of a Bloch-Siegert shift has remained elusive. Here, Wu et al, reports spin-selective Bloch-Siegert shift in lead halide perovskite quantum dots, and highlights the importance of many-body interactions in correctly modeling the shift.
Yuxuan Li +8 more
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Dynamics of Molecular Crystals [PDF]
, 1986 This chapter illustrates the dynamics of molecular crystals. The intramolecular vibrations and intermolecular vibrations (usually called lattice vibrations) are discussed. Because the chapter deals with molecules, two types of lattice vibrations can be distinguished; translational and rotational. In order to describe these motions, the potential energy
Briels, W.J. +2 more
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From molecular dynamics to Brownian dynamics [PDF]
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014 Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analysing multi-scale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD) simulations in the remainder of the domain. The first MD model is formulated in one spatial dimension.
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Scientific Reports, 2018 Glucocorticoid receptor (GR) is a hormone-activated transcription regulatory protein involved in metabolism as well as adrenocortical responses to psychosocial stress.
Sho Oasa +5 more
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