Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model

Proteins: Structure, Function and Genetics

Volumn 32, Issue 4, 1998, Pages 399-413

  Vorobjev, Yury N ^a,c   Almagro, Juan Carlos ^b   Hermans, Jan ^a  

^a UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^b Instituto de Quimica de la UNAM   (Mexico)

^c INSTITUTE OF CHEMICAL BIOLOGY AND FUNDAMENTAL MEDICINE   (Russian Federation)

Author keywords

Boundary element method; Conformational free energy; Continuum dielectric model; Continuum solvent model; Deliberately misfolded protein structures; Molecular dynamics; Molecular surface; Protein entropy; Protein stability; Quasi harmonic approximation; Structure discrimination

Indexed keywords

SOLVENT;

ARTICLE; ENERGY; ENTROPY; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STABILITY; PROTEIN STRUCTURE;

COMPUTER SIMULATION; MODELS, CHEMICAL; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEINS; SOLVENTS; THERMODYNAMICS;

EID: 0031872292     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0134(19980901)32:4<399::AID-PROT1>3.0.CO;2-C     Document Type: Article

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