Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton
Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …
anomalous diffusion mechanisms of topological charge defects created by the addition or …
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
Constant pressure molecular dynamics algorithms
Modularly invariant equations of motion are derived that generate the isothermal-isobaric
ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible …
ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible …
Constant pressure molecular dynamics simulation: The Langevin piston method
SE Feller, Y Zhang, RW Pastor… - The Journal of chemical …, 1995 - pubs.aip.org
A new method for performing molecular dynamics simulations under constant pressure is
presented. In the method, which is based on the extended system formalism introduced by …
presented. In the method, which is based on the extended system formalism introduced by …
Explicit reversible integrators for extended systems dynamics
Explicit reversible integrators, suitable for use in large-scale computer simulations, are
derived for extended systems generating the canonical and isothermal-isobaric ensembles …
derived for extended systems generating the canonical and isothermal-isobaric ensembles …
Effects of temperature control algorithms on transport properties and kinetics in molecular dynamics simulations
Temperature control algorithms in molecular dynamics (MD) simulations are necessary to
study isothermal systems. However, these thermostatting algorithms alter the velocities of …
study isothermal systems. However, these thermostatting algorithms alter the velocities of …
[PDF][PDF] Introduction to molecular dynamics simulation
MP Allen - Computational soft matter: from synthetic polymers …, 2004 - juser.fz-juelich.de
Introduction to Molecular Dynamics Simulation Page 1 John von Neumann Institute for
Computing Introduction to Molecular Dynamics Simulation Michael P. Allen published in …
Computing Introduction to Molecular Dynamics Simulation Michael P. Allen published in …
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
A simple treatment for incorporating induced polarization in computer simulations is
formulated on the basis of the classical Drude oscillator model. In this model, electronic …
formulated on the basis of the classical Drude oscillator model. In this model, electronic …
Design, screening, and testing of non-rational peptide libraries with antimicrobial activity: In silico and experimental approaches
One of the challenges of modern biotechnology is to find new routes to mitigate the
resistance to conventional antibiotics. Antimicrobial peptides (AMPs) are an alternative type …
resistance to conventional antibiotics. Antimicrobial peptides (AMPs) are an alternative type …
[HTML][HTML] The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …