Results 21 to 30 of about 8,584,903 (389)
BMC Biology, 2020 Background The accumulation of mtDNA mutations in different tissues from various mouse models has been widely studied especially in the context of mtDNA mutation-driven ageing but has been confounded by the inherent limitations of the most widely used ...
Emilie Kristine Bagge +4 more
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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 ...
Starrett, C. E. +2 more
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Molecular dynamics simulation of an entire cell
Frontiers in Chemistry, 2023 The ultimate microscope, directed at a cell, would reveal the dynamics of all the cell’s components with atomic resolution. In contrast to their real-world counterparts, computational microscopes are currently on the brink of meeting this challenge.
Jan A. Stevens +11 more
semanticscholar +1 more source
Langevin molecular dynamics derived from Ehrenfest dynamics [PDF]
, 2010 Stochastic Langevin molecular dynamics for nuclei is derived from the Ehrenfest Hamiltonian system (also called quantum classical molecular dynamics) in a Kac-Zwanzig setting, with the initial data for the electrons stochastically perturbed from the ...
Szepessy, Anders
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Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS [PDF]
Journal of Chemical Physics, 2020 The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware.
Szilárd Páll +7 more
semanticscholar +1 more source
Fermionic molecular dynamics [PDF]
Nuclear Physics A, 1989 Abstract A new type of molecular dynamics is proposed to solve approximately the many-body problem of interacting identical fermions with spin 1 2 . The interacting system is represented by an antisymmetrized many-body wave function consisting of single-particle states which are localized in phase space.
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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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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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Fermionic Molecular Dynamics for nuclear dynamics and thermodynamics [PDF]
, 2008 A new Fermionic Molecular Dynamics (FMD) model based on a Skyrme functional is proposed in this paper. After introducing the basic formalism, some first applications to nuclear structure and nuclear thermodynamics are presentedComment: 5 pages ...
Audi G. +4 more
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Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics [PDF]
Journal of Chemical Theory and Computation, 2010 An extension of the constant pH method originally implemented by Mongan et al. (J. Comput. Chem.2004, 25, 2038-2048) is proposed in this study. This adapted version of the method couples the constant pH methodology with the enhanced sampling technique of accelerated molecular dynamics, in an attempt to overcome the sampling issues encountered with ...
Williams, Sarah L +2 more
openaire +3 more sources