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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
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- Oliva, B (author)
- Uppsala universitet,Fysikalisk-kemiska institutionen
- Daura, X (author)
- Querol, E (author)
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- Aviles, FX (author)
- Tapia, O (author)
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- (creator_code:org_t)
- SPRINGER-VERLAG, 2000
- 2000
- English.
- In: THEORETICAL CHEMISTRY ACCOUNTS. - : SPRINGER-VERLAG. - 1432-881X. ; 105:2, s. 101-109 Language: English
- Journal article (peer-reviewed)
Abstract
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- 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
Keyword
- computer simulation of proteins; generalized langevin dynamics; solvation effects; potato carboxypeptidase inhibitor; MOLECULAR-DYNAMICS; POTATO; SOLVATION; ENERGY; MINIMIZATION; PARAMETERS; SIMULATION; WATER
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- ref (subject category)
- art (subject category)
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