Perspective on the Martini model
The Martini model, a coarse-grained force field for biomolecular simulations, has found a
broad range of applications since its release a decade ago. Based on a building block …
broad range of applications since its release a decade ago. Based on a building block …
Fullerenes in liquid media: an unsettling intrusion into the solution chemistry
NO Mchedlov-Petrossyan - Chemical reviews, 2013 - ACS Publications
The compound C60 was successively predicted, 1, 2 revealed, 3 and prepared in
macroscopic quantities 4 within a 20 year period from 1970 to 1990. This molecule repeats …
macroscopic quantities 4 within a 20 year period from 1970 to 1990. This molecule repeats …
The Martini coarse-grained force field
X Periole, SJ Marrink - Biomolecular simulations: Methods and protocols, 2013 - Springer
The Martini force field is a coarse-grained force field suited for molecular dynamics
simulations of biomolecular systems. The force field has been parameterized in a systematic …
simulations of biomolecular systems. The force field has been parameterized in a systematic …
On Atomistic and Coarse-Grained Models for C60 Fullerene
L Monticelli - Journal of Chemical Theory and Computation, 2012 - ACS Publications
Many atomistic and coarse-grained simulations of fullerene and fullerene derivatives are
reported in the literature, but validation of both atomistic and coarse-grained models has …
reported in the literature, but validation of both atomistic and coarse-grained models has …
Computer simulation studies of self-assembling macromolecules
Coarse-grained (CG) molecular models are now widely used to understand the structure
and functionality of macromolecular self-assembling systems. In the last few years …
and functionality of macromolecular self-assembling systems. In the last few years …
Molecular dynamics simulations predict the pathways via which pristine fullerenes penetrate bacterial membranes
Carbon fullerenes are emerging as effective devices for different biomedical applications,
including the transportation of nanosized drugs and extraction of harmful oxidants and …
including the transportation of nanosized drugs and extraction of harmful oxidants and …
Systematic methods for structurally consistent coarse-grained models
WG Noid - Biomolecular Simulations: Methods and Protocols, 2013 - Springer
This chapter provides a primer on theories for coarse-grained (CG) modeling and, in
particular, reviews several systematic methods for determining effective potentials for CG …
particular, reviews several systematic methods for determining effective potentials for CG …
Quasi-continuous melting of model polymer monolayers prompts reinterpretation of polymer melting
Condensed matter textbooks teach us that melting cannot be continuous and indeed
experience, including with polymers and other long-chain compounds, tells us that it is a …
experience, including with polymers and other long-chain compounds, tells us that it is a …
Derivation of coarse grained models for multiscale simulation of liquid crystalline phase transitions
We present a systematic derivation of a coarse grained (CG) model for molecular dynamics
(MD) simulations of a liquid crystalline (LC) compound containing an azobenzene mesogen …
(MD) simulations of a liquid crystalline (LC) compound containing an azobenzene mesogen …
Membrane perturbation by carbon nanotube insertion: pathways to internalization
Carbon nanotubes (CNTs) can penetrate the membranes of cells, offering prospects for
nanomedicine but problems for nanotoxicity. Molecular simulations are used to provide a …
nanomedicine but problems for nanotoxicity. Molecular simulations are used to provide a …