Limiting assumptions in structure-based design: binding entropy

Garland R. Marshall

doi:10.1007/s10822-011-9494-1

2012-01-03

Garland R. Marshall *

DOI：10.1007/s10822-011-9494-1

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摘要

En 中文

In order to deal with the complexity of biological systems at the atomic level, limiting assumptions are often made which do not reflect the reality of the system under study. One example is the assumption that the entropy of binding of the macromolecule is not influenced significantly by the different ligands. Recent experimental data on ligands binding to HIV-1 protease challenge this assumption.

Keyword:

PROTEIN-LIGAND INTERACTIONS

DISTANCE DISTRIBUTIONS

PULSE-EPR

PREORGANIZATION

DYNAMICS

SPECTROSCOPY

CONSTRAINTS

PEPTIDES

DEER

期刊

Journal of Computer-Aided Molecular Design

IF:

3.1

论文数:

2.5K

被引数:

5.8K

机构

washington university (wustl)

学者数:

5.5W

论文数: 4.5W

被引数: 70

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