Simple and effective procedure for conformational search of macromolecules. Application to Met- and Leu-Enkephalin

Journal Article · Thu Jun 23 00:00:00 EDT 1994 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100076a002· OSTI ID:6975995

Meirovitch, H; Meirovitch, E ^[1]; Michel, A G ^[2]; Vasquez, M ^[3]

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1. Florida State Univ., Tallahassee, FL (United States)
2. Institut de Recherches Serrier, Suresnes (France)
3. Protein Design Lab., Mountain View, CA (United States)

A simple and efficient method for searching the conformational space of macromolecules is presented. With this method an initial set of relatively low-energy structures is generated, and their energies are further minimized with a procedure that enables escaping from local energy minima. Illustrative calculations are described for Met- and Leu-enkephalin. 37 refs., 1 tab.

• OSTI ID: 6975995
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 98:25; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
POLYPEPTIDES
CONFORMATIONAL CHANGES
NUCLEAR MAGNETIC RESONANCE
THERMODYNAMIC PROPERTIES
COMPUTERIZED SIMULATION
ENKEPHALINS
FREE ENERGY
MONTE CARLO METHOD
PEPTIDES
AUTONOMIC NERVOUS SYSTEM AGENTS
CALCULATION METHODS
DRUGS
ENDORPHINS
ENERGY
MAGNETIC RESONANCE
NEUROREGULATORS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
PROTEINS
RESONANCE
SIMULATION
550200* - Biochemistry
661300 - Other Aspects of Physical Science- (1992-)
400102 - Chemical & Spectral Procedures
990200 - Mathematics & Computers