The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach
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[1] M. Karplus,et al. Protein dynamics in solution and in a crystalline environment: a molecular dynamics study. , 1982, Biochemistry.
[2] F. Momany,et al. Conformational transitions and geometry differences between low‐energy conformers of N‐acetyl‐N′‐methyl alanineamide: An ab initio study at the 4‐21G level with gradient relaxed geometries , 1984 .
[3] B. Montgomery Pettitt,et al. The interionic potential of mean force in a molecular polar solvent from an extended RISM equation , 1983 .
[4] David Chandler,et al. Statistical mechanics of chemical equilibria and intramolecular structures of nonrigid molecules in condensed phases , 1976 .
[5] C. Tanford,et al. Theory of Protein Titration Curves. I. General Equations for Impenetrable Spheres , 1957 .
[6] Martin Karplus,et al. SOLVATION. A MOLECULAR DYNAMICS STUDY OF A DIPEPTIDE IN WATER. , 1979 .
[7] H. Umeyama,et al. Molecular orbital study of the effects of ionic amino acid residues on proton transfer energetics in the active site of carboxypeptidase a , 1981 .
[8] B. Montgomery Pettitt,et al. Integral equation predictions of liquid state structure for waterlike intermolecular potentials , 1982 .
[9] K. Kopple,et al. Solvent-dependent conformational distributions of some dipeptides , 1980 .
[10] M. Avignon,et al. Une Méthode de Dosage des Isomères de Rotation des Dipeptides en Solution par Spectroscopie infrarouge , 1970 .
[11] William L. Jorgensen,et al. Energy profile for a nonconcerted SN2 reaction in solution , 1985 .
[12] P. Bothorel,et al. Conformational analysis of dipeptides in aqueous solution. II. Molecular structure of glycine and alanine dipeptides by depolarized rayleigh scattering and laser Raman spectroscopy , 1973, Biopolymers.
[13] Peter A. Kollman,et al. Quantum and molecular mechanical studies on alanyl dipeptide , 1984 .
[14] J. Andrew McCammon,et al. Diffusive langevin dynamics of model alkanes , 1979 .
[15] M. Karplus,et al. Role of Electrostatics in the Structure, Energy, and Dynamics of Biomolecules: A Model Study of N-Methylalanylacetamide , 1985 .
[16] F. Gurd,et al. Electrostatic effects in myoglobin. Hydrogen ion equilibria in sperm whale ferrimyoglobin. , 1974, Biochemistry.
[17] D. Osguthorpe,et al. Monte Carlo simulation of water behavior around the dipeptide N-acetylalanyl-N-methylamide. , 1980, Science.
[18] Mihaly Mezei,et al. Monte Carlo determination of the free energy and internal energy of hydration for the Ala dipeptide at 25.degree.C , 1985 .
[19] B. Montgomery Pettitt,et al. Application of an extended RISM equation to dipolar and quadrupolar fluids , 1982 .
[20] D. Chandler,et al. Theory of the hydrophobic effect , 1977 .