✦ LIBER ✦

Smart Monte Carlo simulation of a globular protein

✍ Scribed by Akinori Kidera

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 208 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:3<207::aid-qua10>3.0.co;2-m

No coin nor oath required. For personal study only.

✦ Synopsis

An algorithm for efficient Monte Carlo simulation of a globular protein is proposed. The algorithm was developed by combining the smart Monte Carlo of Rossky et al. with the scaled-collective-variable Monte Carlo method of Noguti and Go.

The results of the simulations demonstrated that the combined method highly improved the sampling capability of each of the original methods.

📜 SIMILAR VOLUMES

Monte Carlo simulation of diffusion of a

Monte Carlo simulation of diffusion of adsorbed proteins

✍ V.P. Zhdanov; B. Kasemo 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB 👁 1 views

We present the results of threedimensional lattice Monte Carlo simulations of protein diffusion on the liquid-solid interface in a wide temperature range including the most interesting temperatures (from slightly below T f and up to T c , where T f and T c are the folding and collapse temperatures).

Monte Carlo simulation of denaturation o

Monte Carlo simulation of denaturation of adsorbed proteins

✍ V.P. Zhdanov; B. Kasemo 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB 👁 1 views

Denaturation of model proteinlike molecules at the liquid-solid interface is simulated over a wide temperature range by employing the lattice Monte Carlo technique. Initially, the molecule containing 27 monomers of two types (A and B) is assumed to be adsorbed in the native folded state (a 3 ؋ 3 ؋ 3

Monte Carlo simulation of the kinetics o

Monte Carlo simulation of the kinetics of protein adsorption

✍ V.P. Zhdanov; B. Kasemo 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 98 KB 👁 2 views

Adsorption of proteins occurs via diffusion toward the interface, actual adsorption, and subsequent irreversible conformational changes resulting in denaturation of the native protein structure. The conventional kinetic models describing these steps are based on the assumption that the denaturation

Monte carlo simulations of peptide solva

Monte carlo simulations of peptide solvation

✍ Vincent Madison; David J. Osguthorpe; Pnina Dauber; Arnold T. Hagler 📂 Article 📅 1983 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 258 KB

To increase our understanding of peptide-water interactions, we are simulating the behavior of water molecules in the intermolecular channels of [Phe4ValG]antamanide dododecahydrate crystals. There is good overall agreement between the positions predicted using two alternative potential functions an

Collective-variable Monte Carlo simulati

Collective-variable Monte Carlo simulation of DNA

✍ Gabb, H. A.; Pr�vost, C.; Bertucat, G.; Robert, C. H.; Lavery, R. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 251 KB 👁 2 views

Monte Carlo simulations have been carried out on DNA oligomers using an internal coordinate model associated with a pseudorotational representation of sugar repuckering. It is shown that when this model is combined with the scaled collective variable approach of Noguti and Go, much more efficient si

Magnetic Properties of Nanocrystalline M

Magnetic Properties of Nanocrystalline Materials: A Monte Carlo Simulation

✍ Crisan, O. ;Labaye, Y. ;Berger, L. ;Gren�che, J.M. 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 278 KB 👁 1 views

The magnetic properties of interfacial regions between ferromagnetic nanograins and the residual matrix in nanocrystalline materials, are modelled using Monte Carlo simulation. The exchange coupling between matrix and nanograin influences differently the nanograin surface and the interface between n