Coarse-Grained Simulations Using a Multipolar Force Field Model
نویسندگان
چکیده
منابع مشابه
The MARTINI force field: coarse grained model for biomolecular simulations.
We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds. To reproduce the free energies of these chemical building blocks, the number of possible interaction le...
متن کاملPolarizable Water Model for the Coarse-Grained MARTINI Force Field
Coarse-grained (CG) simulations have become an essential tool to study a large variety of biomolecular processes, exploring temporal and spatial scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent, which is either implicit or modeled explicitly as a van der Waals particle. The effect of polarizatio...
متن کاملCoarse-Grained Simulations of Model Polymer Nanofibres
We describe the development of a coarse-grained (CG) force field for nylon-6 (polycaprolactam) and its application to the simulation of the structure and macromolecular dynamics within cylindrical fibres formed by this polymer, having diameters in the 14–28nm range. Our CG model is based on the MARTINI force field for the non-bonded interactions and on Boltzmanninverted gas-phase atomistic simu...
متن کاملCoarse Grained Model for Semiquantitative Lipid Simulations
This paper describes the parametrization of a new coarse grained (CG) model for lipid and surfactant systems. Reduction of the number of degrees of freedom together with the use of short range potentials makes it computationally very efficient. Compared to atomistic models a gain of 3-4 orders of magnitude can be achieved. Micrometer length scales or millisecond time scales are therefore within...
متن کاملA coarse-grained force field for Protein–RNA docking
The awareness of important biological role played by functional, non coding (nc) RNA has grown tremendously in recent years. To perform their tasks, ncRNA molecules typically unite with protein partners, forming ribonucleoprotein complexes. Structural insight into their architectures can be greatly supplemented by computational docking techniques, as they provide means for the integration and r...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Materials
سال: 2018
ISSN: 1996-1944
DOI: 10.3390/ma11081328