Results 1 to 10 of about 129,978 (318)
Quantum Monte Carlo method for models of molecular nanodevices [PDF]
Physical Review B, 2005 We introduce a quantum Monte Carlo technique to calculate exactly at finite temperatures the Green function of a fermionic quantum impurity coupled to a bosonic field. While the algorithm is general, we focus on the single impurity Anderson model coupled to a Holstein phonon as a schematic model for a molecular transistor.
Liliana Arrachea, M. J. Rozenberg
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Multiscale approaches to protein-mediated interactions between membranes—relating microscopic and macroscopic dynamics in radially growing adhesions [PDF]
New Journal of Physics, 2015 Macromolecular complexation leading to coupling of two or more cellular membranes is a crucial step in a number of biological functions of the cell. While other mechanisms may also play a role, adhesion always involves the fluctuations of deformable ...
Timo Bihr +2 more
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Machine learning meets Monte Carlo methods for models of muscle’s molecular machinery to classify mutations [PDF]
Journal of General Physiology, 2023 The timing and magnitude of force generation by a muscle depend on complex interactions in a compliant, contractile filament lattice. Perturbations in these interactions can result in cardiac muscle diseases. In this study, we address the fundamental challenge of connecting the temporal features of cardiac twitches to underlying rate constants and ...
Anthony Asencio +6 more
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Monte Carlo modeling of temporal point spread functions and sensitivity functions for mesoscopic time-resolved fluorescence molecular tomography [PDF]
Компьютерная оптика, 2023 The paper describes a TurbidMC code that implements a perturbative Monte Carlo method to model temporal point spread functions and sensitivity functions for time-resolved fluorescence molecular tomography (FMT).
S.I. Samarin +5 more
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Modeling and Computer Simulation: Molecular Dynamics and Kinetic Monte Carlo [PDF]
, 2000 Recent years have witnessed tremendous advances in the realistic multiscale simulation of complex physical phenomena, such as irradiation and aging effects of materials, made possible by the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials and the vast improvements in computational power
Brian D. Wirth +2 more
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Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics
Chemical Science, 2017 We propose a novel statistical learning framework for automatically and efficiently building reduced kinetic Monte Carlo (KMC) models of large-scale elementary reaction networks from data generated by a single or few molecular dynamics simulations (MD).
Qian Yang +2 more
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Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations [PDF]
The Journal of Physical Chemistry A, 2021 16 pages, 10 ...
Vincent Dufour‐Décieux +2 more
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The Journal of Physical Chemistry A, 2019 Molecular dynamics (MD) simulation of complex chemistry typically involves thousands of atoms propagating over millions of time steps, generating a wealth of data. Traditionally these data are used to calculate some aggregate properties of the system and then discarded, but we propose that these data can be reused to study related chemical systems ...
Enze Chen +5 more
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Modelling and Simulation in Materials Science and EngineeringAbstract Stilbenes are a class of organic compounds with broad-ranging pharmaceutical and agricultural applications, which are typically isolated and purified through recrystallization. We are motivated by reducing experimental waste and optimizing yield via developing predictive simulations for processing-dependent crystal morphologies.
Tesia D. Janicki +5 more
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Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes [PDF]
Advanced Theory and Simulations, 2019 AbstractHerein, a hybrid Monte Carlo (MC)/molecular dynamics (MD) simulation protocol that properly accounts for the extraordinary structural flexibility of metal–organic frameworks (MOFs) is developed and validated. This is vital to accurately predict gas adsorption isotherms and guest‐induced flexibility of these materials.
Sven M. J. Rogge +8 more
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