Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent
نویسندگان
چکیده
منابع مشابه
Anisotropic Coarse-Grained Model for Proteins Based On Gay–Berne and Electric Multipole Potentials
Gay-Berne anisotropic potential has been widely used to evaluate the non-bonded interactions between coarse-grained particles being described as elliptical rigid bodies. In this paper, we are presenting a coarse-grained model for twenty kinds of amino acids and proteins, based on the anisotropic Gay-Berne and point electric multipole (EMP) potentials. We demonstrate that the anisotropic coarse-...
متن کاملCoarse-graining the electrostatic potential via distributed multipole expansions
Multipole expansions offer a natural path to coarse-graining the electrostatic potential. However, the validity of the expansion is restricted to regions outside a spherical enclosure of the distribution of charge and, therefore, not suitable for most applications that demand accurate representation at arbitrary positions around the molecule. We propose and demonstrate a distributed multipole e...
متن کاملExtension and generalization of the Gay-Berne potential.
In this paper, we report a generalised form for the range parameter governing the pair interaction between soft ellipsoidal particles. For non-equivalent uniaxial particles, we extend the Berne-Pechukas gaussian overlap formalism to obtain an explicit expression for this range parameter. We confirm that this result is identical to that given by an approach that is not widely recognised, based o...
متن کاملElectrostatic free energy and its variations in implicit solvent models.
A mean-field approach to the electrostatics for solutes in electrolyte solution is revisited and rigorously justified. In this approach, an electrostatic free energy functional is constructed that depends solely on the local ionic concentrations. The unique set of such concentrations that minimize this free energy are given by the usual Boltzmann distributions through the electrostatic potentia...
متن کاملSystematic implicit solvent coarse graining of dimyristoylphosphatidylcholine lipids
We have used systematic structure-based coarse graining to derive effective site-site potentials for a 10-site coarse-grained dimyristoylphosphatidylcholine (DMPC) lipid model and investigated their state point dependence. The potentials provide for the coarse-grained model the same site-site radial distribution functions, bond and angle distributions as those computed in atomistic simulations ...
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: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3651626