期刊
CURRENT OPINION IN STRUCTURAL BIOLOGY
卷 25, 期 -, 页码 98-103出版社
CURRENT BIOLOGY LTD
DOI: 10.1016/j.sbi.2014.02.004
关键词
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资金
- Director's New Innovator Award Program [1-DP2-OD007237]
- National Science Foundation [TG-CHE060073N]
- National Biomedical Computation Resource [NIH P41 GMI03426]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [0910735] Funding Source: National Science Foundation
Allosteric signaling occurs when chemical and/or physical changes at an allosteric site alter the activity of a primary orthosteric site often many Angstroms distant. A number of recently developed computational techniques, including dynamical network analysis, novel topological and molecular dynamics methods, and hybrids of these methods, are useful for elucidating allosteric signaling pathways at the atomistic level. No single method prevails as best to identify allosteric signal propagation path(s), rather each has particular strengths in characterizing signals that occur over specific timescale ranges and magnitudes of conformational fluctuation. With continued improvement in accuracy and predictive power, these computational techniques aim to become useful drug discovery tools that will allow researchers to identify allostery critical residues for subsequent pharmacological targeting.
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