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A generalized Langevin dynamics approach to model solvent dynamics effects on proteins via a solvent-accessible surface. The carboxypeptidase A inhibitor protein as a model
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
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2000 (English)In: THEORETICAL CHEMISTRY ACCOUNTS, ISSN 1432-881X, Vol. 105, no 2, 101-109 Language: English p.Article in journal (Refereed) Published
Abstract [en]

A generalized Langevin dynamics (GLD) scheme is derived for (bio)macromolecules having internal structure, arbitrary shapes and a size larger than solvent molecules (i.e. proteins). The concept of solvent-accessible surface area (SASA) is used to incorpor

Place, publisher, year, edition, pages
SPRINGER-VERLAG , 2000. Vol. 105, no 2, 101-109 Language: English p.
Keyword [en]
computer simulation of proteins; generalized langevin dynamics; solvation effects; potato carboxypeptidase inhibitor; MOLECULAR-DYNAMICS; POTATO; SOLVATION; ENERGY; MINIMIZATION; PARAMETERS; SIMULATION; WATER
Identifiers
URN: urn:nbn:se:uu:diva-37257OAI: oai:DiVA.org:uu-37257DiVA: diva2:65156
Note
Addresses: Aviles FX, Univ Autonoma Barcelona, Inst Biol Fonamental, E-08193 Barcelona, Spain. Univ Autonoma Barcelona, Inst Biol Fonamental, E-08193 Barcelona, Spain. Univ Autonoma Barcelona, Dept Bioquim, E-08193 Barcelona, Spain. ETH Zentrum, Phys ChemAvailable from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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