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Background: Under moderate pressure, xenon can bind to proteins and form weak but specific interactions. Such protein-xenon complexes can be used as isomorphous derivatives for phase determination in X-ray crystallography. Results: Investigation of the ser ...
Proteins have a complex free-energy landscape because of their rich topol. and the nature of their nonbonded interaction potential. This has important consequences because the roughness of the landscape affects the ease with which a chain folds and also de ...
The emergence of drug-resistant variants is a serious side effect assocd. with acquired immune deficiency syndrome therapies based on inhibition of human immunodeficiency virus type 1 protease (HIV-1 PR). In these variants, compensatory mutations, usually ...
A parallel study of the radical-copper enzyme Galactose Oxidase (GOase) and a low mol. wt. analog of the active site (Wang et. al. , Science 279, 537 (1998)) was performed with dynamical d. functional and mixed quantum-classical (QM/MM) calcns. This combin ...
Lon (or La) is a soluble, homooligomeric ATP-dependent protease. Mass determination and cryoelectron microscopy of pure mitochondrial Lon from Saccharomyces cerevisiae identify Lon as a flexible ring-shaped heptamer. In the presence of ATP or 5'-adenylylim ...
Proceedings of the National Academy of Sciences1999
The understanding of catalytic and enzymic processes at the mol. level is one of the most challenging problems in chem. and biol. A necessary prerequisite for any theor. modeling of these chem. reactions is an appropriate description of the electronic stru ...
A parallel study of the radical copper enzyme galactose oxidase (GOase) and a low mol. wt. analog of the active site was performed with dynamic d. functional and mixed quantum-classical calcns. This combined approach enables a direct comparison of the prop ...
Ab initio mol. dynamics (AIMD) and combined Hybrid/AIMD simulations appear as promising candidates for an in situ modeling of enzymic reactions. In order to probe the capabilities of these methods for the characterization of enzymic processes we have chose ...
